Diff of the two buildlogs: -- --- b1/build.log 2024-12-06 19:39:51.050090899 +0000 +++ b2/build.log 2024-12-06 14:26:56.819396661 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Fri Dec 6 02:27:05 -12 2024 -I: pbuilder-time-stamp: 1733495225 +I: Current time: Fri Jan 9 09:47:32 +14 2026 +I: pbuilder-time-stamp: 1767901652 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/trixie-reproducible-base.tgz] I: copying local configuration @@ -39,52 +39,84 @@ dpkg-source: info: applying add-support-for-loong64.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/3488330/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/303137/tmp/hooks/D01_modify_environment starting +debug: Running on ionos5-amd64. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jan 8 19:47 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/303137/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/303137/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='amd64' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=20 ' - DISTRIBUTION='trixie' - HOME='/root' - HOST_ARCH='amd64' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="32" [3]="1" [4]="release" [5]="x86_64-pc-linux-gnu") + BASH_VERSION='5.2.32(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=amd64 + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=42 ' + DIRSTACK=() + DISTRIBUTION=trixie + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=x86_64 + HOST_ARCH=amd64 IFS=' ' - INVOCATION_ID='674595e69bef426ea6544dafe337ad2e' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='3488330' - PS1='# ' - PS2='> ' + INVOCATION_ID=9f588a066255407bb7d8366baa1d316f + LANG=C + LANGUAGE=et_EE:et + LC_ALL=C + MACHTYPE=x86_64-pc-linux-gnu + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnu + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=303137 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.PKmFT81K/pbuilderrc_54v9 --distribution trixie --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.PKmFT81K/b1 --logfile b1/build.log gromacs_2024.4-1.dsc' - SUDO_GID='111' - SUDO_UID='106' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://46.16.76.132:3128' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.PKmFT81K/pbuilderrc_IcAX --distribution trixie --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/trixie-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.PKmFT81K/b2 --logfile b2/build.log gromacs_2024.4-1.dsc' + SUDO_GID=110 + SUDO_UID=105 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://213.165.73.152:3128 I: uname -a - Linux ionos11-amd64 6.1.0-28-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.1.119-1 (2024-11-22) x86_64 GNU/Linux + Linux i-capture-the-hostname 6.11.5+bpo-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.11.5-1~bpo12+1 (2024-11-11) x86_64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 Nov 22 14:40 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/3488330/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 Nov 22 2024 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/303137/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -570,7 +602,7 @@ Get: 366 http://deb.debian.org/debian trixie/main amd64 texlive-latex-recommended all 2024.20241115-1 [8757 kB] Get: 367 http://deb.debian.org/debian trixie/main amd64 texlive-pictures all 2024.20241115-1 [17.0 MB] Get: 368 http://deb.debian.org/debian trixie/main amd64 texlive-latex-extra all 2024.20241115-1 [24.6 MB] -Fetched 468 MB in 16s (29.5 MB/s) +Fetched 468 MB in 15s (30.7 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package poppler-data. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19970 files and directories currently installed.) @@ -1758,8 +1790,8 @@ Setting up tzdata (2024b-4) ... Current default time zone: 'Etc/UTC' -Local time is now: Fri Dec 6 14:35:30 UTC 2024. -Universal Time is now: Fri Dec 6 14:35:30 UTC 2024. +Local time is now: Thu Jan 8 19:49:00 UTC 2026. +Universal Time is now: Thu Jan 8 19:49:00 UTC 2026. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libfontenc1:amd64 (1:1.1.8-1+b1) ... @@ -2266,7 +2298,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/gromacs-2024.4/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../gromacs_2024.4-1_source.changes +I: user script /srv/workspace/pbuilder/303137/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for trixie +I: user script /srv/workspace/pbuilder/303137/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/gromacs-2024.4/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../gromacs_2024.4-1_source.changes dpkg-buildpackage: info: source package gromacs dpkg-buildpackage: info: source version 2024.4-1 dpkg-buildpackage: info: source distribution unstable @@ -2406,12 +2442,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - AMD --- Detected build CPU brand - AMD Opteron 62xx class CPU --- Detected build CPU family - 21 --- Detected build CPU model - 1 --- Detected build CPU stepping - 2 --- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic +-- Detected build CPU vendor - Intel +-- Detected build CPU brand - Intel Core Processor (Haswell) +-- Detected build CPU family - 6 +-- Detected build CPU model - 60 +-- Detected build CPU stepping - 1 +-- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2474,8 +2510,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (112.7s) --- Generating done (5.2s) +-- Configuring done (14.1s) +-- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/basic (mkdir -p build/basic-dp; cd build/basic-dp; cmake \ /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=OFF -DGMX_DOUBLE=ON) @@ -2603,12 +2639,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - AMD --- Detected build CPU brand - AMD Opteron 62xx class CPU --- Detected build CPU family - 21 --- Detected build CPU model - 1 --- Detected build CPU stepping - 2 --- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic +-- Detected build CPU vendor - Intel +-- Detected build CPU brand - Intel Core Processor (Haswell) +-- Detected build CPU family - 6 +-- Detected build CPU model - 60 +-- Detected build CPU stepping - 1 +-- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2671,8 +2707,8 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (100.4s) --- Generating done (3.2s) +-- Configuring done (14.2s) +-- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/basic-dp (mkdir -p build/mpi; cd build/mpi; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMXAPI=ON -DGMX_PYTHON_PACKAGE=ON) @@ -2804,12 +2840,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - AMD --- Detected build CPU brand - AMD Opteron 62xx class CPU --- Detected build CPU family - 21 --- Detected build CPU model - 1 --- Detected build CPU stepping - 2 --- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic +-- Detected build CPU vendor - Intel +-- Detected build CPU brand - Intel Core Processor (Haswell) +-- Detected build CPU family - 6 +-- Detected build CPU model - 60 +-- Detected build CPU stepping - 1 +-- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -2880,8 +2916,8 @@ -- Python site-packages directory is /usr/lib/python./site-packages -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (106.9s) --- Generating done (5.3s) +-- Configuring done (21.3s) +-- Generating done (0.9s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/mpi (mkdir -p build/mpi-dp; cd build/mpi-dp; CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx cmake \ /build/reproducible-path/gromacs-2024.4 -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_RULE_MESSAGES=OFF -DCMAKE_INSTALL_PREFIX="/usr" -DCMAKE_EXE_LINKER_FLAGS="-Wl,-z,relro -Wl,-z,now" -DCMAKE_SKIP_RPATH=ON -DGMX_EXTERNAL_ZLIB=ON -DGMX_USE_MUPARSER=EXTERNAL -DGMX_VERSION_STRING_OF_FORK="Debian-2024.4-1" -DGMX_GIT_VERSION_INFO=OFF -DGMX_HWLOC=ON -DGMX_SIMD=SSE4.1 -DGMX_MPI=ON -DMPIEXEC="/usr/bin/mpiexec" -DGMX_DOUBLE=ON) @@ -3013,12 +3049,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - AMD --- Detected build CPU brand - AMD Opteron 62xx class CPU --- Detected build CPU family - 21 --- Detected build CPU model - 1 --- Detected build CPU stepping - 2 --- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic +-- Detected build CPU vendor - Intel +-- Detected build CPU brand - Intel Core Processor (Haswell) +-- Detected build CPU family - 6 +-- Detected build CPU model - 60 +-- Detected build CPU stepping - 1 +-- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -3081,218 +3117,198 @@ -- Performing Test COMPILER_HAS_DEPRECATED_ATTR -- Performing Test COMPILER_HAS_DEPRECATED_ATTR - Success -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments --- Configuring done (86.8s) --- Generating done (4.7s) +-- Configuring done (32.2s) +-- Generating done (1.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/mpi-dp touch configure-stamp dh_testdir -/usr/bin/make -j20 -C build/basic +/usr/bin/make -j42 -C build/basic make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles /build/reproducible-path/gromacs-2024.4/build/basic//CMakeFiles/progress.marks /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs 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/build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c 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VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_malloc.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwt.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/comm.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_distances.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 7%] Built target linearalgebra -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_init.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_init.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 3%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/type.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/type.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/scan.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/scan.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 3%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_io.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp +[ 3%] Built target lmfit_objlib +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/numa_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/numa_malloc.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_replicas.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_volmaps.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvars_memstream.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_bias.cpp @@ -3301,35 +3317,53 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 11%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 13%] Built target pulling +[ 7%] Built target thread_mpi +[ 7%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 7%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 9%] Built target tng_io_obj +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 11%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/checkpointhelper.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include 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src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o CMakeFiles/modularsimulator.dir/energydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -MF CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/expandedensembleelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/expandedensembleelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/firstorderpressurecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/forceelement.cpp @@ -3339,8 +3373,6 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -MF CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/pmeloadbalancehelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 16%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/propagator.cpp.o -MF CMakeFiles/modularsimulator.dir/propagator.cpp.o.d -o CMakeFiles/modularsimulator.dir/propagator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/propagator.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/pullelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/referencetemperaturemanager.cpp @@ -3351,6 +3383,10 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 13%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 16%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 16%] Built target taskassignment make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 18%] Built target modularsimulator @@ -3384,15 +3420,6 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/init.cpp -In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.4/build/basic/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.11.0" - | ^~~~~~~~~~~~~ -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.11.2" - | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp @@ -3413,11 +3440,19 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringutil.cpp +In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.4/build/basic/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.11.0" + | ^~~~~~~~~~~~~ +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.11.2" + | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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/build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/sysinfo.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_F.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEwTwinCut_VdwLJCombGeom_VF.cpp @@ -3448,6 +3483,7 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJEwCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_F.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && 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CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include 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make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include 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/build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT share/template/CMakeFiles/template.dir/template.cpp.o -MF CMakeFiles/template.dir/template.cpp.o.d -o CMakeFiles/template.dir/template.cpp.o -c /build/reproducible-path/gromacs-2024.4/share/template/template.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include 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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem 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/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/integrator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem 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api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/simulationstate.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/simulationstate.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 92%] Built target gmx cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topologyhelpers.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include 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-Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2024.4/api/nblib/tpr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include 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/usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs 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src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra 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-E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwt.c.o -MF 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CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -MF CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o.d -o CMakeFiles/lmfit_objlib.dir/__/external/lmfit/lmmin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/lmfit/lmmin.cpp +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/lock.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/pthreads.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/dict.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/dict.c -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/alltoall.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/fixpoint.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/fixpoint.c make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/bwlzh.c +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/pthreads.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/alltoall.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/alltoall.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/basicoptions.cpp.o -MF CMakeFiles/options.dir/basicoptions.cpp.o.d -o CMakeFiles/options.dir/basicoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/basicoptions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/coder.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/coder.c +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/behaviorcollection.cpp.o -MF CMakeFiles/options.dir/behaviorcollection.cpp.o.d -o CMakeFiles/options.dir/behaviorcollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/behaviorcollection.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/merge_sort.c +cd 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 0%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_volmaps.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 3%] Built target linearalgebra cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvardeps.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 0%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparams.cpp @@ -4457,18 +4483,13 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_replicas.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 0%] Built target mdrun_objlib +[ 0%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_volmaps.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 5%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands.cpp @@ -4477,48 +4498,63 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 3%] Built target thread_mpi +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 3%] Built target scanner +[ 3%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 5%] Built target tng_io_obj +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 7%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 9%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/computeglobalselement.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/constraintelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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-Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 13%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp @@ -4529,12 +4565,12 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/statepropagatordata.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 13%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 13%] Built target taskassignment +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 15%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -4567,15 +4603,6 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/init.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/inmemoryserializer.cpp -In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.11.0" - | ^~~~~~~~~~~~~ -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.11.2" - | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetreemdpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetreemdpwriter.cpp @@ -4592,12 +4619,20 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -MF CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/programcontext.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/strconvert.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/sysinfo.cpp +In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.11.0" + | ^~~~~~~~~~~~~ +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.11.2" + | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/txtdump.cpp @@ -4632,6 +4667,7 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VF.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJFSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_F.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/basic-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp @@ -5353,50 +5389,47 @@ [ 92%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/exceptions.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/gmxapi.cpp -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/box.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/exceptions.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/interactions.cpp.o -MF CMakeFiles/nblib.dir/interactions.cpp.o.d -o CMakeFiles/nblib.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/interactions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/molecules.cpp.o -MF CMakeFiles/nblib.dir/molecules.cpp.o.d -o CMakeFiles/nblib.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/molecules.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particlesequencer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 94%] Built target gmx -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/simulationstate.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topologyhelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/calculator.cpp @@ -5404,6 +5437,9 @@ cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib && /usr/bin/c++ -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/setup.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_d ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 94%] Built target gmx cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_d.so.0 -o ../../lib/libgmxapi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_d.so.0.4.0 ../../lib/libgmxapi_d.so.0 ../../lib/libgmxapi_d.so @@ -5421,13 +5457,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/argon-forces-integration.cpp /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples && /usr/bin/c++ -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/basic-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -5439,7 +5475,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -j20 -C build/basic tests +/usr/bin/make -j42 -C build/basic tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -5449,46 +5485,61 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/external/googletest/googletest && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest-all.cc +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' @@ -5496,72 +5547,57 @@ make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 0%] Built target mdrun_objlib -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -[ 0%] Built target scanner -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build [ 0%] Built target lmfit_objlib -[ 1%] Built target release-version-info -[ 2%] Built target tng_io_obj -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 2%] Built target linearalgebra -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target energyanalysis -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 0%] Built target scanner +[ 0%] Built target mdrun_objlib +[ 0%] Built target energyanalysis +[ 0%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 1%] Built target tng_io_obj +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 2%] Built target release-version-info [ 5%] Built target thread_mpi -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 6%] Built target options +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +[ 10%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -[ 10%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' @@ -5582,32 +5618,32 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 64%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib 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'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' [ 66%] Built target gmxapi [ 67%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples 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api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. @@ -5615,8 +5651,8 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 67%] Built target argon-forces-integration [ 68%] Built target methane-water-integration -[ 68%] Built target argon-forces-integration cd /build/reproducible-path/gromacs-2024.4/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest.so.1.13.0 -o ../../../../lib/libgtest.so.1.13.0 "CMakeFiles/gtest.dir/src/gtest-all.cc.o" cd /build/reproducible-path/gromacs-2024.4/build/basic/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgtest.so @@ -5675,593 +5711,395 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests 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/build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/testsystems.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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'/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target utility-mpi-test -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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../../../lib/libtestutils.a ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/enumerationhelpers.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target mdrun_test_infrastructure -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -[ 70%] Built target nblib_test_infrastructure -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests 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directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/exclusions.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" "CMakeFiles/applied_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target applied_forces-test -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests 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/build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target testutils-test -/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend -make[4]: Entering directory 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/cpuinfo.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 70%] Built target colvars_applied_forces-test -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/interactivetest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build +/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include 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src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energydrifttracker.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 71%] Built target domdec-mpi-test -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src 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'/build/reproducible-path/gromacs-2024.4/build/basic' -[ 71%] Built target density_fitting_applied_forces-test -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d -o CMakeFiles/mdspan-test.dir/extensions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/extensions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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'/build/reproducible-path/gromacs-2024.4/build/basic' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 71%] Built target mdrunutility-test-shared -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY 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src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests/electricfield.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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"CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include 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src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 72%] Built target onlinehelp-test -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinitytest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/device_management.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/shake.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/clfftinitializer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 72%] Built target mdspan-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/simulationsignal.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/updategroups.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -MF CMakeFiles/hardware-test.dir/cpuinfo.cpp.o.d -o CMakeFiles/hardware-test.dir/cpuinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/cpuinfo.cpp +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 75%] Built target utility-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/normaldistribution.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfittingforce.cpp.o -MF CMakeFiles/math-test.dir/densityfittingforce.cpp.o.d -o CMakeFiles/math-test.dir/densityfittingforce.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/densityfittingforce.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 75%] Built target restraintpotential-test -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/updategroupscog.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 75%] Built target hardware-test -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests/pull.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbcutil-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/option.cpp.o -MF CMakeFiles/options-test.dir/option.cpp.o.d -o CMakeFiles/options-test.dir/option.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/option.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target pbcutil-test -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/splinetable.cpp.o -MF CMakeFiles/table-test.dir/splinetable.cpp.o.d -o CMakeFiles/table-test.dir/splinetable.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests/splinetable.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests/usergpuids.cpp +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build /usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/base.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -[ 79%] Built target mdtypes-test -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/timing/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/timing/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/timing/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/timing.cpp.o -MF CMakeFiles/timing-test.dir/timing.cpp.o.d -o CMakeFiles/timing-test.dir/timing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests/timing.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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CMakeFiles/math-test.dir/vectypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/vectypes.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target timing-test -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" -make[4]: 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -MF CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o.d -o CMakeFiles/domdec-test.dir/localatomsetmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/localatomsetmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/restraintpotential-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/restraintpotential-test.dir/manager.cpp.o" "CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/restraintpotential-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +[ 70%] Built target utility-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calcvir.cpp.o -MF CMakeFiles/mdlib-test.dir/calcvir.cpp.o.d -o CMakeFiles/mdlib-test.dir/calcvir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calcvir.cpp +[ 70%] Built target restraintpotential-test +cd 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src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/cmake -E cmake_link_script 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 70%] Built target timing-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic' +[ 70%] Built target testutils-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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/usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 70%] Built target onlinehelp-test-shared +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 70%] Built target mdrunutility-test-shared +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/arrayref.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/checkpointdata.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 70%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -MF CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o.d -o CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/forcebuffers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp +[ 70%] Built target compat-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -MF CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o.d -o CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/xvgtest_tests.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernelsetup.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 71%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/dofit.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target random-test +[ 71%] Built target pull-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o -MF 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -MF CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o.d -o CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/mockhardwaretopology.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/trajectorycomparison.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/mshift.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -6269,28 +6107,37 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -MF CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o.d -o CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/gmx_traj.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target ewald-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem 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-lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/gmx_traj.cpp +[ 71%] Built target domdec-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/gen_maxwell_velocities.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 72%] Built target fft-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/booltype.cpp.o -MF CMakeFiles/utility-test.dir/booltype.cpp.o.d -o CMakeFiles/utility-test.dir/booltype.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/booltype.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_util.cpp.o -MF CMakeFiles/simd-test.dir/scalar_util.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_util.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_util.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask32.cpp.o -MF CMakeFiles/utility-test.dir/bitmask32.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask32.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask32.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 72%] Built target testutils-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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/build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target table-test -/usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/seed.cpp.o -MF CMakeFiles/random-test.dir/seed.cpp.o.d -o CMakeFiles/random-test.dir/seed.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/seed.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target pull-test +[ 72%] Built target nblib_test_infrastructure +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/symtab.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target gmxana-test +[ 72%] Built target table-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/expfit.cpp /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/CMakeFiles/tool-test.dir/DependInfo.cmake "--color=" @@ -6344,39 +6224,24 @@ /usr/bin/make -f src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build.make src/gromacs/tools/tests/CMakeFiles/tool-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../../bin/nonbonded-fep-test ../../../../../lib/libtestutils.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target energyanalysis-test +[ 72%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/DependInfo.cmake "--color=" +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/poscalc.cpp +[ 72%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/gausstransform.cpp +cd 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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Built target nbnxm-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectioncollection.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/make_ndx.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 +[ 72%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/bitmask64.cpp.o -MF CMakeFiles/utility-test.dir/bitmask64.cpp.o.d -o CMakeFiles/utility-test.dir/bitmask64.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask64.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 72%] Built target pdb2gmx3-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 72%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/report_methods.cpp.o -MF CMakeFiles/tool-test.dir/report_methods.cpp.o.d -o CMakeFiles/tool-test.dir/report_methods.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/report_methods.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/virtualsites.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/hardware/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/hardware-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/trjconv.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/hardware-test.dir/cpuinfo.cpp.o" "CMakeFiles/hardware-test.dir/hardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/mockhardwaretopology.cpp.o" "CMakeFiles/hardware-test.dir/device_management.cpp.o" "CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/hardware-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 72%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/convert-tpr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -MF CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o.d -o CMakeFiles/mdlib-test.dir/energydrifttracker.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/energydrifttracker.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 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74%] Built target correlations-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/uniformrealdistribution.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 74%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filemd5.cpp.o -MF CMakeFiles/fileio-test.dir/filemd5.cpp.o.d -o CMakeFiles/fileio-test.dir/filemd5.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/filemd5.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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-DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pbcutil-test.dir/com.cpp.o" "CMakeFiles/pbcutil-test.dir/mshift.cpp.o" "CMakeFiles/pbcutil-test.dir/pbc.cpp.o" "CMakeFiles/pbcutil-test.dir/pbcenums.cpp.o" "CMakeFiles/pbcutil-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pbcutil-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask128.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/energyanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/energyanalysis-test.dir/energyterm.cpp.o" "CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o" "CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/energyanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 75%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/filetypes.cpp.o -MF CMakeFiles/fileio-test.dir/filetypes.cpp.o.d -o CMakeFiles/fileio-test.dir/filetypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/filetypes.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/expanded.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 75%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/repeatingsection.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcserializer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdtypes/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdtypes-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdtypes-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 77%] Built target topology-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/cstringutil.cpp.o -MF CMakeFiles/utility-test.dir/cstringutil.cpp.o.d -o CMakeFiles/utility-test.dir/cstringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/cstringutil.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 77%] Built target colvars_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -MF CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o.d -o CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/defaultinitializationallocator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymap.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 77%] Built target mdtypes-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setstarttime.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/settimestep.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -MF CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o.d -o CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/fixedcapacityvector.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" 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directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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'/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" +[ 77%] Built target random-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/tool-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem 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CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 77%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/topdirs.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/bondtypes.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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"CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 78%] Built target workflow-details-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" 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/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/setup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/message_string_collector.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/awh/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/awh-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include 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src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o.d -o CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/physicalnodecommunicator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_vector_operations.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineparser.cpp +[ 81%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp 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../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +[ 81%] Built target analysisdata-test-shared +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/range.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 81%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/strconvert.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/topology.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 81%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_math.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_vector_operations.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 81%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests 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/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests 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'/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ 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/build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/conversions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include 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api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/transformations.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/shake.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpmanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make 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/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/analysisdata.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/simulationsignal.cpp +[ 82%] Built target nblib-util-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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--verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/sasa.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/select.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target pdb2gmx2-test +[ 82%] Built target fileio-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/densityfittingmodule.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -MF CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o.d -o CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/manyautocorrelation.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx3-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx3-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx3-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_math.cpp.o -MF CMakeFiles/simd-test.dir/simd_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_math.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 79%] Built target pdb2gmx3-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -6418,20 +6712,45 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/symtab.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 81%] Built target correlations-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -MF CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/outputfiles.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/scattering.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/exactcontinuation.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 82%] Built target onlinehelp-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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target options-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 83%] Built target commandline-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" 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src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -6439,21 +6758,17 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" @@ -6461,6 +6776,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/dispersion_correction.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 85%] Built target simd-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -6468,37 +6785,18 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/minimize.cpp.o -MF CMakeFiles/minimize-test.dir/minimize.cpp.o.d -o CMakeFiles/minimize-test.dir/minimize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/minimize.cpp -cd 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/mimic.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_floatingpoint.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_vector_operations.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include 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../../../../lib/libanalysisdata-test-shared.a "CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o" "CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" -/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 82%] Built target analysisdata-test-shared +[ 87%] Built target mdlib-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/normalmodes.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/rerun.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 82%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/mimic.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -MF CMakeFiles/coordinateio-test.dir/setatoms.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setatoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setatoms.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include 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--verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simple_mdrun.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 83%] Built target simd-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freezegroups.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/DependInfo.cmake "--color=" @@ -6551,70 +6829,50 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymap.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 85%] Built target mdrun-tpi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/normalmodes.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/rerun.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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'/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 85%] Built target mdrun-single-rank-algorithms-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 85%] Built target mdrun-output-test -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd 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/build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -6622,53 +6880,27 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange_equivalence.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 87%] Built target math-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_constraints.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/settimestep.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/boxdeformation.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" 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src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull_rotation.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 87%] Built target mdrun-multisim-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 87%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" @@ -6690,306 +6916,116 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 87%] Built target mdrun-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -MF CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/fileioxdrserializer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 87%] Built target coordinateio-test -/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include 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"CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/ewaldsurfaceterm.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o" "CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-single-rank-algorithms-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 89%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 87%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-io-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o" "CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o" "CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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"CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 89%] Built target selection-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" +[ 89%] Built target mdrun-io-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make 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-I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a 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../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target workflow-details-test -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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-I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/simstate.cpp +[ 93%] Built target nblib-tests +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-coordination-coupling-test -/usr/bin/make -f 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/setup.cpp +[ 94%] Built target utility-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-fep-test -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" +[ 94%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 94%] Built target mdrun-mpi-pme-test cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 90%] Built target mdrun-test -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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"CMakeFiles/mdrun-io-test.dir/grompp.cpp.o" "CMakeFiles/mdrun-io-test.dir/initialconstraints.cpp.o" "CMakeFiles/mdrun-io-test.dir/termination.cpp.o" "CMakeFiles/mdrun-io-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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'/build/reproducible-path/gromacs-2024.4/build/basic' -[ 91%] Built target mdrun-io-test -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +[ 95%] Built target mdrun-multisim-replex-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 91%] Built target fileio-test -/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" +[ 95%] Built target mdrun-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" +[ 97%] Built target nblib-listed-forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 97%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o" "CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 91%] Built target mdrun-rotation-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 97%] Built target mdrun-coordination-basic-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 91%] Built target mdrun-simulator-comparison-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -MF CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +[ 97%] Built target mdrun-mpi-test +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 91%] Built target nblib-integration-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/angle.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 97%] Built target mdrun-non-integrator-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 91%] Built target mdrun-multisim-replex-equivalence-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" 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../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +[ 97%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" 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"CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 91%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/molecules.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 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/usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +[ 97%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/pargs.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-mpi-test.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -[ 93%] Built target mdrun-pull-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 93%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 93%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/virials.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 94%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 98%] Built target nblib-setup-test -/usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[100%] Built target mdrun-pull-test make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[100%] Built target nblib-listed-forces-test +[100%] Built target mdrun-multisim-replex-equivalence-test /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -7042,7 +7078,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7056,7 +7092,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1208377473 +1: Setting the LD random seed to -151046958 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7078,14 +7114,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 43 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.242 0.121 199.7 +1: Time: 0.020 0.010 199.1 1: (ns/day) (hour/ns) -1: Performance: 4.178 5.744 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1429 ms) +1: Performance: 49.868 0.481 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (231 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7104,7 +7137,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7118,7 +7151,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 116608479 +1: Setting the LD random seed to -270700621 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7141,10 +7174,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.100 0.050 199.6 +1: Time: 0.020 0.010 197.1 1: (ns/day) (hour/ns) -1: Performance: 10.137 2.368 -1: [ OK ] GmxApiTest.RunnerBasicMD (1855 ms) +1: Performance: 50.287 0.477 +1: [ OK ] GmxApiTest.RunnerBasicMD (251 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7163,7 +7196,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7181,7 +7214,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -100930085 +1: Setting the LD random seed to 2142035607 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7204,10 +7237,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.109 0.055 199.6 +1: Time: 0.021 0.010 199.2 1: (ns/day) (hour/ns) -1: Performance: 64.931 0.370 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Performance: 342.676 0.070 +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7225,10 +7258,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.134 0.067 199.7 +1: Time: 0.018 0.009 199.2 1: (ns/day) (hour/ns) -1: Performance: 52.977 0.453 -1: [ OK ] GmxApiTest.RunnerReinitialize (2158 ms) +1: Performance: 396.711 0.060 +1: [ OK ] GmxApiTest.RunnerReinitialize (251 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7247,7 +7280,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7261,7 +7294,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -270535682 +1: Setting the LD random seed to -583010433 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7284,14 +7317,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.125 0.063 199.5 +1: Time: 0.016 0.008 198.9 1: (ns/day) (hour/ns) -1: Performance: 8.069 2.974 +1: Performance: 63.477 0.378 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -7325,14 +7358,12 @@ 1: 1: Writing final coordinates. 1: -1: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.140 0.070 199.7 +1: Time: 0.016 0.008 199.5 1: (ns/day) (hour/ns) -1: Performance: 7.197 3.335 +1: Performance: 63.135 0.380 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (1525 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (241 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -7353,7 +7384,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: @@ -7367,7 +7398,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -360514 +1: Setting the LD random seed to -92536963 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7390,10 +7421,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.103 0.052 199.4 +1: Time: 0.019 0.009 199.1 1: (ns/day) (hour/ns) -1: Performance: 16.369 1.466 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Performance: 90.738 0.264 +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -7411,10 +7442,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.086 0.043 199.4 +1: Time: 0.013 0.007 198.9 1: (ns/day) (hour/ns) -1: Performance: 7.866 3.051 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2089 ms) +1: Performance: 50.246 0.478 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (267 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -7433,7 +7464,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1073782273 +1: Setting the LD random seed to -7938689 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -7452,17 +7483,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (1252 ms) +1: [ OK ] GmxApiTest.SystemConstruction (195 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (10313 ms total) +1: [----------] 9 tests from GmxApiTest (1440 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (10603 ms total) +1: [==========] 9 tests from 1 test suite ran. (1467 ms total) 1: [ PASSED ] 9 tests. - 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 10.74 sec + 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 1.48 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -7490,7 +7521,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to 536641503 +2: Setting the LD random seed to -1118308417 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7509,7 +7540,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (1132 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (194 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -7528,7 +7559,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -35733681 +2: Setting the LD random seed to -159678738 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -7547,13 +7578,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (994 ms) -2: [----------] 2 tests from GmxApiTest (2127 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (179 ms) +2: [----------] 2 tests from GmxApiTest (373 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (2358 ms total) +2: [==========] 2 tests from 1 test suite ran. (394 ms total) 2: [ PASSED ] 2 tests. - 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 2.42 sec + 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.41 sec test 3 Start 3: NbLibListedForcesTests @@ -7576,10 +7607,10 @@ 3: [ RUN ] NBlibTest.GmxToNblibConversionAllTypes 3: [ OK ] NBlibTest.GmxToNblibConversionAllTypes (0 ms) 3: [ RUN ] NBlibTest.EndToEndListedComparison -3: [ OK ] NBlibTest.EndToEndListedComparison (5 ms) +3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (46 ms) -3: [----------] 8 tests from NBlibTest (61 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (13 ms) +3: [----------] 8 tests from NBlibTest (14 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -7588,56 +7619,56 @@ 3: 3: [----------] 1 test from FourCenter 3: [ RUN ] FourCenter.ListedForcesProperDihedralTest -3: [ OK ] FourCenter.ListedForcesProperDihedralTest (2 ms) -3: [----------] 1 test from FourCenter (2 ms total) +3: [ OK ] FourCenter.ListedForcesProperDihedralTest (0 ms) +3: [----------] 1 test from FourCenter (0 ms total) 3: 3: [----------] 7 tests from ThreeCenter 3: [ RUN ] ThreeCenter.ListedForcesG96AngleTest -3: [ OK ] ThreeCenter.ListedForcesG96AngleTest (5 ms) +3: [ OK ] ThreeCenter.ListedForcesG96AngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesHarmonicAngleTest -3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (7 ms) +3: [ OK ] ThreeCenter.ListedForcesHarmonicAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest -3: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (9 ms) +3: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest -3: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (2 ms) +3: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesCrossBondAngleTest -3: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (4 ms) +3: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesQuarticAngleTest 3: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 3: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest -3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (7 ms) -3: [----------] 7 tests from ThreeCenter (37 ms total) +3: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) +3: [----------] 7 tests from ThreeCenter (0 ms total) 3: 3: [----------] 5 tests from TwoCenter 3: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest -3: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (1 ms) +3: [ OK ] TwoCenter.ListedForcesHarmonicBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesG96BondTest -3: [ OK ] TwoCenter.ListedForcesG96BondTest (6 ms) +3: [ OK ] TwoCenter.ListedForcesG96BondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesCubicBondTest -3: [ OK ] TwoCenter.ListedForcesCubicBondTest (2 ms) +3: [ OK ] TwoCenter.ListedForcesCubicBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesMorseBondTest -3: [ OK ] TwoCenter.ListedForcesMorseBondTest (5 ms) +3: [ OK ] TwoCenter.ListedForcesMorseBondTest (0 ms) 3: [ RUN ] TwoCenter.ListedForcesFeneBondTest -3: [ OK ] TwoCenter.ListedForcesFeneBondTest (2 ms) -3: [----------] 5 tests from TwoCenter (17 ms total) +3: [ OK ] TwoCenter.ListedForcesFeneBondTest (0 ms) +3: [----------] 5 tests from TwoCenter (0 ms total) 3: 3: [----------] 5 tests from ListedExampleData 3: [ RUN ] ListedExampleData.ComputeHarmonicBondForces 3: [ OK ] ListedExampleData.ComputeHarmonicBondForces (0 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicBondEnergies -3: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (5 ms) +3: [ OK ] ListedExampleData.ComputeHarmonicBondEnergies (0 ms) 3: [ RUN ] ListedExampleData.ComputeHarmonicAngleForces -3: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (1 ms) +3: [ OK ] ListedExampleData.ComputeHarmonicAngleForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceForces -3: [ OK ] ListedExampleData.CanReduceForces (6 ms) +3: [ OK ] ListedExampleData.CanReduceForces (0 ms) 3: [ RUN ] ListedExampleData.CanReduceEnergies -3: [ OK ] ListedExampleData.CanReduceEnergies (2 ms) -3: [----------] 5 tests from ListedExampleData (16 ms total) +3: [ OK ] ListedExampleData.CanReduceEnergies (0 ms) +3: [----------] 5 tests from ListedExampleData (0 ms total) 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (69 ms) -3: [----------] 1 test from LinearChainDataFixture (69 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +3: [----------] 1 test from LinearChainDataFixture (0 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -7717,9 +7748,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (207 ms total) +3: [==========] 44 tests from 22 test suites ran. (16 ms total) 3: [ PASSED ] 44 tests. - 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.28 sec + 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon @@ -7730,7 +7761,7 @@ 4: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.06 sec + 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -7739,7 +7770,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.14 sec + 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec test 6 Start 6: NbLibUtilTests @@ -7757,14 +7788,14 @@ 6: [ OK ] NBlibTest.checkNumericValuesHasInf (0 ms) 6: [ RUN ] NBlibTest.GeneratedVelocitiesAreCorrect 6: Velocities were taken from a Maxwell distribution at 300 K -6: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (1 ms) +6: [ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (0 ms) 6: [ RUN ] NBlibTest.generateVelocitySize 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocitySize (0 ms) 6: [ RUN ] NBlibTest.generateVelocityCheckNumbers 6: Velocities were taken from a Maxwell distribution at 300 K 6: [ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms) -6: [----------] 6 tests from NBlibTest (1 ms total) +6: [----------] 6 tests from NBlibTest (0 ms total) 6: 6: [----------] 10 tests from NblibTraitsUtils 6: [ RUN ] NblibTraitsUtils.FuseTwo @@ -7790,9 +7821,9 @@ 6: [----------] 10 tests from NblibTraitsUtils (0 ms total) 6: 6: [----------] Global test environment tear-down -6: [==========] 16 tests from 2 test suites ran. (2 ms total) +6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/87 Test #6: NbLibUtilTests ............................ Passed 0.05 sec + 6/87 Test #6: NbLibUtilTests ............................ Passed 0.01 sec test 7 Start 7: NbLibSetupTests @@ -7880,13 +7911,13 @@ 7: [ RUN ] NBlibTest.TopologyListedInteractions 7: [ OK ] NBlibTest.TopologyListedInteractions (0 ms) 7: [ RUN ] NBlibTest.TopologyListedInteractionsMultipleTypes -7: [ OK ] NBlibTest.TopologyListedInteractionsMultipleTypes (12 ms) +7: [ OK ] NBlibTest.TopologyListedInteractionsMultipleTypes (0 ms) 7: [ RUN ] NBlibTest.TopologyInvalidParticleInInteractionThrows 7: No particle Iron in residue SOL in molecule SOL found 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (14 ms total) +7: [----------] 41 tests from NBlibTest (1 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -7927,9 +7958,9 @@ 7: [----------] 1 test from VirialsTest (0 ms total) 7: 7: [----------] Global test environment tear-down -7: [==========] 57 tests from 3 test suites ran. (15 ms total) +7: [==========] 57 tests from 3 test suites ran. (1 ms total) 7: [ PASSED ] 57 tests. - 7/87 Test #7: NbLibSetupTests ........................... Passed 0.41 sec + 7/87 Test #7: NbLibSetupTests ........................... Passed 0.04 sec test 8 Start 8: NbLibTprTests @@ -7972,7 +8003,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (88 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (7 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -8016,7 +8047,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (47 ms) +8: [ OK ] TprReaderTest.Spc2Reads (5 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -8050,7 +8081,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (31 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -8084,13 +8115,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (27 ms) -8: [----------] 4 tests from TprReaderTest (195 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (5 ms) +8: [----------] 4 tests from TprReaderTest (23 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (423 ms total) +8: [==========] 4 tests from 1 test suite ran. (57 ms total) 8: [ PASSED ] 4 tests. - 8/87 Test #8: NbLibTprTests ............................. Passed 0.48 sec + 8/87 Test #8: NbLibTprTests ............................. Passed 0.07 sec test 9 Start 9: NbLibIntegrationTests @@ -8103,13 +8134,13 @@ 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute 9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (6 ms) +9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect -9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (4 ms) +9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (6 ms) +9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (7 ms) +9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces 9: [ OK ] NBlibTest.ExpectedNumberOfForces (0 ms) 9: [ RUN ] NBlibTest.CanIntegrateSystem @@ -8117,9 +8148,9 @@ 9: [ RUN ] NBlibTest.UpdateChangesForces 9: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 9: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect -9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (6 ms) +9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect -9: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (2 ms) +9: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.CanConstructSimulationState 9: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 9: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN @@ -8140,12 +8171,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (38 ms total) +9: [----------] 20 tests from NBlibTest (4 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (38 ms total) +9: [==========] 20 tests from 1 test suite ran. (4 ms total) 9: [ PASSED ] 20 tests. - 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.09 sec + 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.01 sec test 10 Start 10: NbLibIntegratorTests @@ -8162,7 +8193,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.07 sec +10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec test 11 Start 11: TestUtilsUnitTests @@ -8173,7 +8204,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (8 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -8192,13 +8223,13 @@ 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (10 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (1 ms total) 11: 11: [----------] 34 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData 11: [ OK ] ReferenceDataTest.HandlesSimpleData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesFloatingPointData -11: [ OK ] ReferenceDataTest.HandlesFloatingPointData (1 ms) +11: [ OK ] ReferenceDataTest.HandlesFloatingPointData (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesPresenceChecks 11: [ OK ] ReferenceDataTest.HandlesPresenceChecks (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringBlockData @@ -8240,7 +8271,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace 11: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmptyStrings -11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (1 ms) +11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 11: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices @@ -8254,7 +8285,7 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (9 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges @@ -8263,7 +8294,7 @@ 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -11: [----------] 34 tests from ReferenceDataTest (19 ms total) +11: [----------] 34 tests from ReferenceDataTest (4 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -8302,12 +8333,12 @@ 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (1 ms total) +11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (33 ms total) +11: [==========] 59 tests from 5 test suites ran. (7 ms total) 11: [ PASSED ] 59 tests. -11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.10 sec +11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.02 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -8318,13 +8349,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (21 ms) -12: [----------] 1 test from MpiSelfTest (21 ms total) +12: [ OK ] MpiSelfTest.Runs (0 ms) +12: [----------] 1 test from MpiSelfTest (0 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (22 ms total) +12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.08 sec +12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 Start 13: UtilityUnitTests @@ -8953,36 +8984,36 @@ 13: 13: [----------] 4 tests from KeyValueTreeSerializerTest 13: [ RUN ] KeyValueTreeSerializerTest.EmptyTree -13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (8 ms) +13: [ OK ] KeyValueTreeSerializerTest.EmptyTree (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject -13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (1 ms) +13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (6 ms) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (2 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (19 ms total) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) +13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms -13: [ OK ] TreeValueTransformTest.SimpleTransforms (5 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransforms (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive 13: [ OK ] TreeValueTransformTest.SimpleTransformsCaseAndDashInsensitive (0 ms) 13: [ RUN ] TreeValueTransformTest.SimpleTransformsToObject -13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (1 ms) +13: [ OK ] TreeValueTransformTest.SimpleTransformsToObject (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromString -13: [ OK ] TreeValueTransformTest.ObjectFromString (7 ms) +13: [ OK ] TreeValueTransformTest.ObjectFromString (0 ms) 13: [ RUN ] TreeValueTransformTest.ObjectFromMultipleStrings -13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (7 ms) +13: [ OK ] TreeValueTransformTest.ObjectFromMultipleStrings (0 ms) 13: [ RUN ] TreeValueTransformTest.ScopedTransformRules -13: [ OK ] TreeValueTransformTest.ScopedTransformRules (1 ms) +13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue -13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (6 ms) -13: [----------] 7 tests from TreeValueTransformTest (29 ms total) +13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) +13: [----------] 7 tests from TreeValueTransformTest (0 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError -13: [ OK ] TreeValueTransformErrorTest.ConversionError (4 ms) -13: [----------] 1 test from TreeValueTransformErrorTest (4 ms total) +13: [ OK ] TreeValueTransformErrorTest.ConversionError (0 ms) +13: [----------] 1 test from TreeValueTransformErrorTest (0 ms total) 13: 13: [----------] 9 tests from ListOfLists 13: [ RUN ] ListOfLists.EmptyListOfListsWorks @@ -9009,18 +9040,18 @@ 13: [ RUN ] LoggerTest.EmptyLoggerWorks 13: [ OK ] LoggerTest.EmptyLoggerWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToStream -13: [ OK ] LoggerTest.LogsToStream (3 ms) +13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (8 ms) +13: [ OK ] LoggerTest.LogsToFile (0 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks -13: [ OK ] LoggerTest.LevelFilteringWorks (4 ms) +13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams 13: [ OK ] LoggerTest.LogsToMultipleStreams (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleFiles -13: [ OK ] LoggerTest.LogsToMultipleFiles (5 ms) +13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile -13: [ OK ] LoggerTest.LogsToStreamAndFile (1 ms) -13: [----------] 7 tests from LoggerTest (25 ms total) +13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) +13: [----------] 7 tests from LoggerTest (0 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -9164,20 +9195,20 @@ 13: [ RUN ] TextLineWrapperTest.HandlesTrailingNewlines 13: [ OK ] TextLineWrapperTest.HandlesTrailingNewlines (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectly -13: [ OK ] TextLineWrapperTest.WrapsCorrectly (5 ms) +13: [ OK ] TextLineWrapperTest.WrapsCorrectly (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks -13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (4 ms) +13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExistingBreaks (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndent -13: [ OK ] TextLineWrapperTest.HandlesIndent (3 ms) +13: [ OK ] TextLineWrapperTest.HandlesIndent (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesIndentWithEmptyLines 13: [ OK ] TextLineWrapperTest.HandlesIndentWithEmptyLines (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesHangingIndent -13: [ OK ] TextLineWrapperTest.HandlesHangingIndent (3 ms) +13: [ OK ] TextLineWrapperTest.HandlesHangingIndent (0 ms) 13: [ RUN ] TextLineWrapperTest.HandlesContinuationCharacter -13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (3 ms) +13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace -13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (4 ms) -13: [----------] 10 tests from TextLineWrapperTest (25 ms total) +13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) +13: [----------] 10 tests from TextLineWrapperTest (0 ms total) 13: 13: [----------] 3 tests from TemplateMPTest 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -9190,18 +9221,18 @@ 13: 13: [----------] 6 tests from TextWriterTest 13: [ RUN ] TextWriterTest.WritesLines -13: [ OK ] TextWriterTest.WritesLines (3 ms) +13: [ OK ] TextWriterTest.WritesLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInParts -13: [ OK ] TextWriterTest.WritesLinesInParts (3 ms) +13: [ OK ] TextWriterTest.WritesLinesInParts (0 ms) 13: [ RUN ] TextWriterTest.WritesWrappedLines 13: [ OK ] TextWriterTest.WritesWrappedLines (0 ms) 13: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper -13: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (6 ms) +13: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 13: [ RUN ] TextWriterTest.TracksNewlines -13: [ OK ] TextWriterTest.TracksNewlines (4 ms) +13: [ OK ] TextWriterTest.TracksNewlines (0 ms) 13: [ RUN ] TextWriterTest.PreservesTrailingWhitespace -13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (3 ms) -13: [----------] 6 tests from TextWriterTest (23 ms total) +13: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) +13: [----------] 6 tests from TextWriterTest (0 ms total) 13: 13: [----------] 1 test from TypeTraitsTest 13: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -9279,28 +9310,28 @@ 13: 13: [----------] 11 tests from WithInputPaths/PathSearchTest 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (6 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/0 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (1 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/1 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (1 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/2 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (5 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/3 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/4 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (2 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/5 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/6 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (3 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/7 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (3 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/8 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (4 ms) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/9 (0 ms) 13: [ RUN ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 -13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (6 ms) -13: [----------] 11 tests from WithInputPaths/PathSearchTest (39 ms total) +13: [ OK ] WithInputPaths/PathSearchTest.SearchOperationsWork/10 (0 ms) +13: [----------] 11 tests from WithInputPaths/PathSearchTest (0 ms total) 13: 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest 13: [ RUN ] ParsesLinesDifferently/TextReaderTest.UsingDifferentConfigurations/0 @@ -9320,12 +9351,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (176 ms total) +13: [==========] 400 tests from 62 test suites ran. (5 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/87 Test #13: UtilityUnitTests .......................... Passed 0.25 sec +13/87 Test #13: UtilityUnitTests .......................... Passed 0.02 sec test 14 Start 14: UtilityMpiUnitTests @@ -9336,15 +9367,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (17 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (18 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (37 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (37 ms total) +14: [==========] 2 tests from 1 test suite ran. (0 ms total) 14: [ PASSED ] 2 tests. -14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.08 sec +14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 Start 15: GmxlibTests @@ -9355,170 +9386,170 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (20 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (2 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/5 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (7 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/5 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/6 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/6 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/7 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/7 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/8 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/8 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/9 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/9 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/10 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/10 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (7 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/16 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/20 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/21 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/21 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/22 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/22 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (2 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (11 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/26 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/27 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/27 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/28 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/28 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/29 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/29 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/30 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (7 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/30 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/31 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/31 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/32 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/32 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/33 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/33 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/34 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (6 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/34 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (6 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (7 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (6 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/41 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/42 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/42 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/43 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/43 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/44 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/44 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/45 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/45 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/46 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/46 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/47 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/47 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/48 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/48 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (7 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/52 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/53 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/53 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/54 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/54 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/55 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/55 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/56 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (5 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/56 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/57 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/57 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/58 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/58 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (5 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/62 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/63 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/63 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/64 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (6 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/64 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/65 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/65 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/66 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/66 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/67 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/67 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/68 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/68 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/69 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (2 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/69 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/70 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (2 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (264 ms total) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 (1 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (1 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (1 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (4 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (1 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (10 ms total) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (275 ms total) +15: [==========] 78 tests from 2 test suites ran. (7 ms total) 15: [ PASSED ] 78 tests. -15/87 Test #15: GmxlibTests ............................... Passed 0.34 sec +15/87 Test #15: GmxlibTests ............................... Passed 0.02 sec test 16 Start 16: MdlibUnitTest @@ -9550,23 +9581,23 @@ 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBox 16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBox (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew -16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (5 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAllAtomsInBoxScrew (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (7 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewX (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (4 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewY (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (4 ms) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewZ (0 ms) 16: [ RUN ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ -16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (3 ms) -16: [----------] 6 tests from CalcvirTest (26 ms total) +16: [ OK ] CalcvirTest.CanCalculateVirialAtomsOutOfBoxScrewXYZ (0 ms) +16: [----------] 6 tests from CalcvirTest (0 ms total) 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (7 ms) +16: [ OK ] PrEbinTest.HandlesAverages (0 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (8 ms total) +16: [----------] 2 tests from PrEbinTest (0 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -9637,12 +9668,12 @@ 16: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 16: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 16: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -16: [----------] 13 tests from UpdateGroupsTest (1 ms total) +16: [----------] 13 tests from UpdateGroupsTest (0 ms total) 16: 16: [----------] 1 test from UpdateGroupsCog 16: [ RUN ] UpdateGroupsCog.ComputesCogs -16: [ OK ] UpdateGroupsCog.ComputesCogs (9 ms) -16: [----------] 1 test from UpdateGroupsCog (10 ms total) +16: [ OK ] UpdateGroupsCog.ComputesCogs (0 ms) +16: [----------] 1 test from UpdateGroupsCog (0 ms total) 16: 16: [----------] 2 tests from WholeMoleculeTransform 16: [ RUN ] WholeMoleculeTransform.MakesMoleculesWhole @@ -9653,69 +9684,69 @@ 16: 16: [----------] 14 tests from WithParameters/ConstraintsTest 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (10 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (7 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/4 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (7 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (3 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (1 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (27 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (24 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (116 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (14 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (16 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (7 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (8 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (6 ms) +16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (15 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (13 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (7 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (11 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (12 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (11 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (11 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (133 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -9850,152 +9881,152 @@ 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/0 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/1 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/1 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/2 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (5 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/2 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/3 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (4 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/3 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (1 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (13 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (20 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (3 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/8 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (3 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (13 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (11 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (9 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (1 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (6 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (14 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (11 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (130 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (12 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (5 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (5 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (5 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_general_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_2_5_boxv__1 @@ -10025,113 +10056,113 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (2 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (7 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (8 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (6 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_cubic_box_10000_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (14 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (1 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_100 @@ -10164,13 +10195,13 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (359 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 @@ -10186,9 +10217,9 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 @@ -10200,9 +10231,9 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 @@ -10216,17 +10247,17 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 @@ -10236,15 +10267,15 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 @@ -10254,9 +10285,9 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 @@ -10264,19 +10295,19 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (5 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (5 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rect_box_2_5_boxv__100 @@ -10310,21 +10341,21 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (5 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_0 @@ -10332,17 +10363,17 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (11 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_1 @@ -10350,57 +10381,57 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (3 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (7 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rect_box_10000_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (6 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_2_5_boxv_100 @@ -10408,11 +10439,11 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (4 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (1 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rect_box_10000_boxv_1 @@ -10447,11 +10478,11 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (229 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 @@ -10463,19 +10494,19 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (4 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 @@ -10485,9 +10516,9 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 @@ -10503,7 +10534,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 @@ -10511,17 +10542,17 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 @@ -10535,27 +10566,27 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_10000_boxv_1 @@ -10591,35 +10622,35 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 @@ -10629,15 +10660,15 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (4 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1e_07 @@ -10645,63 +10676,63 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (7 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (2 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (5 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (6 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_2_5_boxv__1 @@ -10730,45 +10761,45 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (228 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (12 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (2 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (7 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (6 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (6 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (6 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (6 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (8 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (6 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 @@ -10776,9 +10807,9 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (5 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 @@ -10790,25 +10821,25 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (6 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (6 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (5 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 @@ -10816,35 +10847,35 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (5 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (1 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (2 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (7 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_general_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_2_5_boxv__1 @@ -10874,113 +10905,113 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (7 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (7 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (15 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_rdh_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (4 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (7 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rdh_box_10000_boxv_100 @@ -11013,121 +11044,121 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (375 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (11 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (4 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (2 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (6 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (6 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (7 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (6 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (4 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (4 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (7 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (7 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (6 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (6 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_to_box_2_5_boxv__1 @@ -11159,33 +11190,33 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (7 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (4 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (7 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv__1e_07 @@ -11193,81 +11224,81 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (5 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (6 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (4 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (2 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (5 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (1 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (6 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (3 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_10000_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_2_5_boxv__1 @@ -11296,121 +11327,121 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (404 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (6 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (1 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (6 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (6 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (7 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (5 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (6 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -11442,115 +11473,115 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (7 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (7 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (7 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (7 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (3 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_2_5_boxv__1 @@ -11579,41 +11610,41 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (400 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (6 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (3 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/1 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (3 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/2 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (3 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/2 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/3 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (4 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/3 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/4 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/4 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (7 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (7 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (7 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (8 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (7 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (7 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (16 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (11 ms) -16: [----------] 13 tests from WithParameters/SettleTest (93 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) +16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (2519 ms total) +16: [==========] 999 tests from 25 test suites ran. (113 ms total) 16: [ PASSED ] 999 tests. -16/87 Test #16: MdlibUnitTest ............................. Passed 3.01 sec +16/87 Test #16: MdlibUnitTest ............................. Passed 0.19 sec test 17 Start 17: AwhTest @@ -11633,83 +11664,83 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (5 ms) -17: [----------] 1 test from BiasTest (5 ms total) +17: [ OK ] BiasTest.DetectsCovering (0 ms) +17: [----------] 1 test from BiasTest (0 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (1 ms) -17: [----------] 1 test from biasGridTest (1 ms total) +17: [ OK ] biasGridTest.neighborhood (0 ms) +17: [----------] 1 test from biasGridTest (0 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (131 ms) +17: [ OK ] BiasSharingTest.SharingWorks (0 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (151 ms) -17: [----------] 2 tests from BiasSharingTest (283 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) +17: [----------] 2 tests from BiasSharingTest (3 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (4 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy -17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (1 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (5 ms total) +17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) +17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (6 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (7 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (7 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (8 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (7 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (8 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (3 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (7 ms) -17: [----------] 8 tests from WithParameters/BiasTest (58 ms total) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) +17: [----------] 8 tests from WithParameters/BiasTest (2 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (6 ms) +17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 -17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (5 ms) -17: [----------] 2 tests from WithParameters/BiasStateTest (11 ms total) +17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) +17: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 17: 17: [----------] 1 test from WithParameters/UserInputTest 17: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 -17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (7 ms) -17: [----------] 1 test from WithParameters/UserInputTest (8 ms total) +17: [ OK ] WithParameters/UserInputTest.ParsesUser3DInput/0 (0 ms) +17: [----------] 1 test from WithParameters/UserInputTest (0 ms total) 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (16 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (28 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (31 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (35 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (113 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (6 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (5 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (94 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (109 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (10 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (12 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (598 ms total) +17: [==========] 27 tests from 10 test suites ran. (39 ms total) 17: [ PASSED ] 27 tests. -17/87 Test #17: AwhTest ................................... Passed 0.68 sec +17/87 Test #17: AwhTest ................................... Passed 0.05 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -11722,8 +11753,8 @@ 18: [ RUN ] DensityFittingTest.ForceProviderLackingInputThrows 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom -18: [ OK ] DensityFittingTest.SingleAtom (8 ms) -18: [----------] 2 tests from DensityFittingTest (8 ms total) +18: [ OK ] DensityFittingTest.SingleAtom (0 ms) +18: [----------] 2 tests from DensityFittingTest (0 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -11764,12 +11795,12 @@ 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (10 ms total) +18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.09 sec +18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -11782,10 +11813,10 @@ 19: [ RUN ] QMMMInputGeneratorTest.CanConstruct 19: [ OK ] QMMMInputGeneratorTest.CanConstruct (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBENoLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (1 ms) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink -19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (6 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (7 ms total) +19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) +19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -11814,7 +11845,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -809616017 +19: Setting the LD random seed to 268413431 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11825,7 +11856,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (39 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -11850,7 +11881,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -539640886 +19: Setting the LD random seed to 1859615583 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11861,7 +11892,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (15 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -11886,7 +11917,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -4194305 +19: Setting the LD random seed to -152338561 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -11897,7 +11928,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (19 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (2 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -11922,7 +11953,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to 1744306125 +19: Setting the LD random seed to -1078001947 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -11942,7 +11973,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (60 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -11978,7 +12009,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to -1111818347 +19: Setting the LD random seed to -1093896741 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -12000,7 +12031,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (67 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (7 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -12024,7 +12055,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -19: Setting the LD random seed to 1973399349 +19: Setting the LD random seed to -247596577 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -12036,8 +12067,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (27 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (231 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (2 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (26 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -12045,20 +12076,20 @@ 19: [ RUN ] QMMMOptionsTest.OptionSetsActive 19: [ OK ] QMMMOptionsTest.OptionSetsActive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive -19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (6 ms) +19: [ OK ] QMMMOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 19: [ RUN ] QMMMOptionsTest.OutputDefaultValuesWhenActive -19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (7 ms) +19: [ OK ] QMMMOptionsTest.OutputDefaultValuesWhenActive (0 ms) 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup -19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (7 ms) +19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup -19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (1 ms) +19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing -19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (10 ms) -19: [----------] 9 tests from QMMMOptionsTest (35 ms total) +19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) +19: [----------] 9 tests from QMMMOptionsTest (1 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -12071,9 +12102,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (275 ms total) +19: [==========] 21 tests from 5 test suites ran. (27 ms total) 19: [ PASSED ] 21 tests. -19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.35 sec +19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.04 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -12089,11 +12120,11 @@ 20: 20: [----------] 6 tests from ColvarsOptionsTest 20: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive -20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (6 ms) +20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputDefaultValuesWhenActive -20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (7 ms) +20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputValuesWhenActive -20: [ OK ] ColvarsOptionsTest.OutputValuesWhenActive (8 ms) +20: [ OK ] ColvarsOptionsTest.OutputValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OptionSetsActive 20: [ OK ] ColvarsOptionsTest.OptionSetsActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.InternalsToKvtAndBack @@ -12120,7 +12151,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to 1926200799 +20: Setting the LD random seed to -754979109 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12131,10 +12162,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (80 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (103 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (4 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -12161,7 +12192,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -18907277 +20: Setting the LD random seed to -1277689881 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12172,7 +12203,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (19 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (2 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -12197,7 +12228,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to 1975020765 +20: Setting the LD random seed to -614629953 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12208,7 +12239,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (24 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -12233,7 +12264,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -269044293 +20: Setting the LD random seed to -1074561041 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12244,7 +12275,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (30 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -12269,7 +12300,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -1079402497 +20: Setting the LD random seed to -1208255493 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12280,8 +12311,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (34 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (108 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (2 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (12 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -12310,7 +12341,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -1880687705 +20: Setting the LD random seed to -34640707 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12321,7 +12352,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (26 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (3 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -12346,7 +12377,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to 1509863343 +20: Setting the LD random seed to 2093927423 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12357,7 +12388,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (14 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (2 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -12382,7 +12413,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -1079003400 +20: Setting the LD random seed to 1071630590 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -12393,7 +12424,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (116 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (13 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -12418,7 +12449,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -20: Setting the LD random seed to -20979987 +20: Setting the LD random seed to 1860923391 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -12438,13 +12469,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (135 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (294 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (17 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (37 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (507 ms total) +20: [==========] 16 tests from 4 test suites ran. (55 ms total) 20: [ PASSED ] 16 tests. -20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.60 sec +20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.07 sec test 21 Start 21: AppliedForcesUnitTest @@ -12465,7 +12496,7 @@ 21: [----------] Global test environment tear-down 21: [==========] 3 tests from 1 test suite ran. (0 ms total) 21: [ PASSED ] 3 tests. -21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.05 sec +21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.01 sec test 22 Start 22: ListedForcesTest @@ -12476,217 +12507,217 @@ 22: [----------] Global test environment set-up. 22: [----------] 24 tests from Bond/ListedForcesTest 22: [ RUN ] Bond/ListedForcesTest.Ifunc/0 -22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/1 22: [ OK ] Bond/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/2 -22: [ OK ] Bond/ListedForcesTest.Ifunc/2 (3 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/2 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/3 -22: [ OK ] Bond/ListedForcesTest.Ifunc/3 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/3 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/4 -22: [ OK ] Bond/ListedForcesTest.Ifunc/4 (8 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/5 -22: [ OK ] Bond/ListedForcesTest.Ifunc/5 (3 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/5 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/6 -22: [ OK ] Bond/ListedForcesTest.Ifunc/6 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/7 -22: [ OK ] Bond/ListedForcesTest.Ifunc/7 (4 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/7 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/8 22: [ OK ] Bond/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/9 -22: [ OK ] Bond/ListedForcesTest.Ifunc/9 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/10 -22: [ OK ] Bond/ListedForcesTest.Ifunc/10 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/11 22: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/12 -22: [ OK ] Bond/ListedForcesTest.Ifunc/12 (3 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/12 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/13 22: [ OK ] Bond/ListedForcesTest.Ifunc/13 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/14 -22: [ OK ] Bond/ListedForcesTest.Ifunc/14 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/14 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/15 -22: [ OK ] Bond/ListedForcesTest.Ifunc/15 (8 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/15 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/16 -22: [ OK ] Bond/ListedForcesTest.Ifunc/16 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/17 -22: [ OK ] Bond/ListedForcesTest.Ifunc/17 (8 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/17 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/18 -22: [ OK ] Bond/ListedForcesTest.Ifunc/18 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/18 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/19 -22: [ OK ] Bond/ListedForcesTest.Ifunc/19 (3 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/19 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/20 -22: [ OK ] Bond/ListedForcesTest.Ifunc/20 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/20 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/21 22: [ OK ] Bond/ListedForcesTest.Ifunc/21 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/22 -22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (7 ms) +22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 -22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (8 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (131 ms total) +22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) +22: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 -22: [ OK ] Angle/ListedForcesTest.Ifunc/0 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/1 22: [ OK ] Angle/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/2 -22: [ OK ] Angle/ListedForcesTest.Ifunc/2 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/3 -22: [ OK ] Angle/ListedForcesTest.Ifunc/3 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/4 -22: [ OK ] Angle/ListedForcesTest.Ifunc/4 (8 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/5 -22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (1 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/6 -22: [ OK ] Angle/ListedForcesTest.Ifunc/6 (5 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/7 22: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/8 22: [ OK ] Angle/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/9 -22: [ OK ] Angle/ListedForcesTest.Ifunc/9 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/9 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/10 -22: [ OK ] Angle/ListedForcesTest.Ifunc/10 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/11 -22: [ OK ] Angle/ListedForcesTest.Ifunc/11 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/11 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/12 -22: [ OK ] Angle/ListedForcesTest.Ifunc/12 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/12 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/13 22: [ OK ] Angle/ListedForcesTest.Ifunc/13 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/14 22: [ OK ] Angle/ListedForcesTest.Ifunc/14 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/15 -22: [ OK ] Angle/ListedForcesTest.Ifunc/15 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/15 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/16 -22: [ OK ] Angle/ListedForcesTest.Ifunc/16 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/17 -22: [ OK ] Angle/ListedForcesTest.Ifunc/17 (3 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/17 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/18 -22: [ OK ] Angle/ListedForcesTest.Ifunc/18 (3 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/18 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/19 -22: [ OK ] Angle/ListedForcesTest.Ifunc/19 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/19 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/20 -22: [ OK ] Angle/ListedForcesTest.Ifunc/20 (3 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/20 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/21 -22: [ OK ] Angle/ListedForcesTest.Ifunc/21 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/21 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/22 -22: [ OK ] Angle/ListedForcesTest.Ifunc/22 (8 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/23 -22: [ OK ] Angle/ListedForcesTest.Ifunc/23 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/23 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/24 -22: [ OK ] Angle/ListedForcesTest.Ifunc/24 (1 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/24 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/25 -22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (5 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/25 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/26 -22: [ OK ] Angle/ListedForcesTest.Ifunc/26 (8 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/26 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/27 -22: [ OK ] Angle/ListedForcesTest.Ifunc/27 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/27 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/28 -22: [ OK ] Angle/ListedForcesTest.Ifunc/28 (8 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/28 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/29 -22: [ OK ] Angle/ListedForcesTest.Ifunc/29 (7 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/29 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/30 -22: [ OK ] Angle/ListedForcesTest.Ifunc/30 (1 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/30 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/31 -22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (5 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (180 ms total) +22: [----------] 33 tests from Angle/ListedForcesTest (3 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (3 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (4 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (6 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/3 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/4 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (3 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/5 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (3 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/5 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/6 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (7 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/7 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (4 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/7 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/8 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (7 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/9 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (8 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/9 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/10 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/11 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/11 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/12 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (1 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/12 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (6 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (7 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (7 ms) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 -22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (4 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (79 ms total) +22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) +22: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (7 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/1 22: [ OK ] Polarize/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/2 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (6 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/2 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/3 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (4 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/3 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/4 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (3 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/5 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (4 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/5 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/6 22: [ OK ] Polarize/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/7 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (7 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/7 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/8 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (2 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/9 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (5 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/9 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/10 -22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (3 ms) +22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from Polarize/ListedForcesTest (47 ms total) +22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 22: 22: [----------] 18 tests from Restraints/ListedForcesTest 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (3 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/1 22: [ OK ] Restraints/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (7 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (7 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (3 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 22: [ OK ] Restraints/ListedForcesTest.Ifunc/5 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/6 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (7 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/7 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (3 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/7 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/8 22: [ OK ] Restraints/ListedForcesTest.Ifunc/8 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/9 22: [ OK ] Restraints/ListedForcesTest.Ifunc/9 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/10 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (7 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/11 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (7 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/11 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/12 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (5 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/12 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/13 22: [ OK ] Restraints/ListedForcesTest.Ifunc/13 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/14 @@ -12694,63 +12725,63 @@ 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/15 22: [ OK ] Restraints/ListedForcesTest.Ifunc/15 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/16 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (4 ms) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 -22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (7 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (72 ms total) +22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) +22: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (7 ms) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/1 -22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (4 ms) +22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/2 22: [ OK ] BondZeroLength/ListedForcesTest.Ifunc/2 (0 ms) -22: [----------] 3 tests from BondZeroLength/ListedForcesTest (12 ms total) +22: [----------] 3 tests from BondZeroLength/ListedForcesTest (0 ms total) 22: 22: [----------] 3 tests from AngleZero/ListedForcesTest 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/0 22: [ OK ] AngleZero/ListedForcesTest.Ifunc/0 (0 ms) 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/1 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (7 ms) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/1 (0 ms) 22: [ RUN ] AngleZero/ListedForcesTest.Ifunc/2 -22: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (5 ms) -22: [----------] 3 tests from AngleZero/ListedForcesTest (13 ms total) +22: [ OK ] AngleZero/ListedForcesTest.Ifunc/2 (0 ms) +22: [----------] 3 tests from AngleZero/ListedForcesTest (0 ms total) 22: 22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (6 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (7 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (2 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (5 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/3 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (7 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (5 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (6 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/7 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/8 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (7 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/8 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/9 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/9 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/10 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (51 ms total) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (3 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (3 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/1 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (3 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/2 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/3 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/4 @@ -12758,17 +12789,17 @@ 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/5 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (6 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/6 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (3 ms) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 -22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (2 ms) -22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (26 ms total) +22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) +22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (614 ms total) +22: [==========] 132 tests from 9 test suites ran. (15 ms total) 22: [ PASSED ] 132 tests. -22/87 Test #22: ListedForcesTest .......................... Passed 0.69 sec +22/87 Test #22: ListedForcesTest .......................... Passed 0.03 sec test 23 Start 23: NbnxmTests @@ -12822,13 +12853,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (30 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (24 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (22 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (20 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -12858,86 +12889,86 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (30 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (20 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (27 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (28 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (30 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (28 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (24 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (26 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (22 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (11 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (6 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (1 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (9 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (17 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (15 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (17 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (19 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (9 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (12 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (12 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (5 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (11 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (12 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (8 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (11 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (7 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (10 ms) -23: [----------] 60 tests from NbnxmKernelTest (666 ms total) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +23: [----------] 60 tests from NbnxmKernelTest (123 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -12947,9 +12978,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (666 ms total) +23: [==========] 80 tests from 3 test suites ran. (123 ms total) 23: [ PASSED ] 80 tests. -23/87 Test #23: NbnxmTests ................................ Passed 0.94 sec +23/87 Test #23: NbnxmTests ................................ Passed 0.16 sec test 24 Start 24: CommandLineUnitTests @@ -12960,29 +12991,29 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from CommandLineHelpModuleTest 24: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (10 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic -24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (3 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (8 ms) -24: [----------] 3 tests from CommandLineHelpModuleTest (23 ms total) +24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +24: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 24: 24: [----------] 7 tests from CommandLineHelpWriterTest 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes -24: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (7 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesOptionTypes (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables -24: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (7 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesDefaultValuesFromVariables (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions -24: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (8 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions -24: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (7 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups -24: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (7 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText -24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (7 ms) +24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (47 ms total) +24: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -13095,15 +13126,15 @@ 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (6 ms) +24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (0 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (13 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (2 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (86 ms total) +24: [==========] 60 tests from 7 test suites ran. (5 ms total) 24: [ PASSED ] 60 tests. -24/87 Test #24: CommandLineUnitTests ...................... Passed 0.16 sec +24/87 Test #24: CommandLineUnitTests ...................... Passed 0.01 sec test 25 Start 25: DomDecTests @@ -13139,7 +13170,7 @@ 25: [----------] Global test environment tear-down 25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/87 Test #25: DomDecTests ............................... Passed 0.08 sec +25/87 Test #25: DomDecTests ............................... Passed 0.01 sec test 26 Start 26: DomDecMpiTests @@ -13150,19 +13181,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (35 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (35 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (39 ms) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (56 ms) -26: [----------] 4 tests from HaloExchangeTest (167 ms total) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +26: [----------] 4 tests from HaloExchangeTest (1 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (167 ms total) +26: [==========] 4 tests from 1 test suite ran. (1 ms total) 26: [ PASSED ] 4 tests. -26/87 Test #26: DomDecMpiTests ............................ Passed 0.43 sec +26/87 Test #26: DomDecMpiTests ............................ Passed 0.04 sec test 27 Start 27: EwaldUnitTests @@ -13188,149 +13219,149 @@ 27: 27: [----------] 108 tests from Pme_SplineAndSpreadTest 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (72 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (8 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (15 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (15 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (18 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (8 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -13338,72 +13369,72 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (7 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (17 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (10 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (13 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (8 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (13 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (13 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (10 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (14 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (4 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (565 ms total) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (80 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13419,9 +13450,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (11 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13435,7 +13466,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (5 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13467,7 +13498,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (5 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13483,7 +13514,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13499,7 +13530,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (2 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13515,7 +13546,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13547,7 +13578,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13563,9 +13594,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (11 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13595,9 +13626,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (5 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13611,7 +13642,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13627,7 +13658,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13643,7 +13674,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (5 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13659,10 +13690,10 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (95 ms total) +27: [----------] 64 tests from Pme_SolveTest (11 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13710,7 +13741,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13726,7 +13757,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13742,7 +13773,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13774,7 +13805,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13790,10 +13821,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (31 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13809,9 +13840,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13825,7 +13856,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (6 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13841,7 +13872,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (4 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13857,7 +13888,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (5 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13873,9 +13904,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13889,7 +13920,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (5 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13905,7 +13936,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (4 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -13921,10 +13952,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (6 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (56 ms total) +27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) 27: 27: [----------] 64 tests from PmeDiffEps_SolveTest 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -13940,7 +13971,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13956,9 +13987,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -13972,7 +14003,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -13988,9 +14019,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -14004,7 +14035,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14020,7 +14051,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14036,7 +14067,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (3 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14052,7 +14083,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (6 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14068,7 +14099,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14084,9 +14115,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (7 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -14100,7 +14131,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (6 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14116,7 +14147,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (5 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14132,7 +14163,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (4 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -14180,38 +14211,38 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from PmeDiffEps_SolveTest (95 ms total) +27: [----------] 64 tests from PmeDiffEps_SolveTest (9 ms total) 27: 27: [----------] 72 tests from Pme_GatherTest 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (3 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (3 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (3 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (3 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms @@ -14221,39 +14252,39 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (5 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (2 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (5 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (3 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (3 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms @@ -14261,76 +14292,76 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (5 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (4 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (4 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (4 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (8 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (4 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (5 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (5 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (6 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (7 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (8 ms) -27: [----------] 72 tests from Pme_GatherTest (292 ms total) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) +27: [----------] 72 tests from Pme_GatherTest (12 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -14340,64 +14371,64 @@ 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) +27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (3 ms total) +27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (13 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (19 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (8 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (12 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (14 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (19 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (7 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (16 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (19 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (44 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (11 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (8 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (7 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (7 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (12 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (12 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (11 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (7 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (11 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (0 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (12 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (345 ms total) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (0 ms) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (28 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (1485 ms total) +27: [==========] 407 tests from 9 test suites ran. (154 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -14496,7 +14527,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/87 Test #27: EwaldUnitTests ............................ Passed 1.81 sec +27/87 Test #27: EwaldUnitTests ............................ Passed 0.19 sec test 28 Start 28: FFTUnitTests @@ -14507,50 +14538,50 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (20 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (51 ms) -28: [----------] 2 tests from ManyFFTTest (72 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) +28: [----------] 2 tests from ManyFFTTest (18 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (13 ms) -28: [----------] 1 test from FFTTest (13 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) +28: [----------] 1 test from FFTTest (3 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (6 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (2 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (6 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (14 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (3 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (2 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (16 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (25 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (80 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (3 ms) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (2 ms) -28: [----------] 2 tests from Works/ParameterizedFFTTest3D (6 ms total) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) +28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (173 ms total) +28: [==========] 15 tests from 4 test suites ran. (49 ms total) 28: [ PASSED ] 15 tests. -28/87 Test #28: FFTUnitTests .............................. Passed 0.46 sec +28/87 Test #28: FFTUnitTests .............................. Passed 0.08 sec test 29 Start 29: GpuUtilsUnitTests @@ -14754,9 +14785,9 @@ 29: [----------] 4 tests from AllocatorTest/3 (0 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 64 tests from 22 test suites ran. (1 ms total) +29: [==========] 64 tests from 22 test suites ran. (0 ms total) 29: [ PASSED ] 64 tests. -29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.34 sec +29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.03 sec test 30 Start 30: HardwareUnitTests @@ -14767,19 +14798,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 1 test from CpuInfoTest 30: [ RUN ] CpuInfoTest.SupportLevel -30: [ OK ] CpuInfoTest.SupportLevel (77 ms) -30: [----------] 1 test from CpuInfoTest (77 ms total) +30: [ OK ] CpuInfoTest.SupportLevel (1 ms) +30: [----------] 1 test from CpuInfoTest (1 ms total) 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (163 ms) +30: [ OK ] HardwareTopologyTest.Execute (21 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (162 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (14 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (149 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (20 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (135 ms) -30: [----------] 4 tests from HardwareTopologyTest (611 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (14 ms) +30: [----------] 4 tests from HardwareTopologyTest (71 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -14788,56 +14819,56 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (49 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (6 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (1 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (1 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (61 ms total) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (32 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (1 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (1 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (38 ms total) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (13 ms) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (23 ms) -30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (37 ms total) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (184 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (184 ms total) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (220 ms) -30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (221 ms total) +30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (518 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (518 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (2 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (1750 ms total) +30: [==========] 21 tests from 9 test suites ran. (83 ms total) 30: [ PASSED ] 21 tests. -30/87 Test #30: HardwareUnitTests ......................... Passed 1.81 sec +30/87 Test #30: HardwareUnitTests ......................... Passed 0.09 sec test 31 Start 31: MathUnitTests @@ -14934,20 +14965,20 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect -31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (15 ms) +31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (190 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (20 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (143 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (20 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (10 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect -31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (7 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationCorrect 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (368 ms total) +31: [----------] 14 tests from DensitySimilarityTest (43 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -14985,48 +15016,48 @@ 31: 31: [----------] 21 tests from FunctionTest 31: [ RUN ] FunctionTest.StaticLog2 -31: [ OK ] FunctionTest.StaticLog2 (7 ms) +31: [ OK ] FunctionTest.StaticLog2 (0 ms) 31: [ RUN ] FunctionTest.Log2I32Bit -31: [ OK ] FunctionTest.Log2I32Bit (8 ms) +31: [ OK ] FunctionTest.Log2I32Bit (0 ms) 31: [ RUN ] FunctionTest.Log2I64Bit -31: [ OK ] FunctionTest.Log2I64Bit (7 ms) +31: [ OK ] FunctionTest.Log2I64Bit (0 ms) 31: [ RUN ] FunctionTest.GreatestCommonDivisor 31: [ OK ] FunctionTest.GreatestCommonDivisor (0 ms) 31: [ RUN ] FunctionTest.InvsqrtFloat 31: [ OK ] FunctionTest.InvsqrtFloat (0 ms) 31: [ RUN ] FunctionTest.InvsqrtDouble -31: [ OK ] FunctionTest.InvsqrtDouble (7 ms) +31: [ OK ] FunctionTest.InvsqrtDouble (0 ms) 31: [ RUN ] FunctionTest.InvsqrtInteger -31: [ OK ] FunctionTest.InvsqrtInteger (4 ms) +31: [ OK ] FunctionTest.InvsqrtInteger (0 ms) 31: [ RUN ] FunctionTest.InvcbrtFloat -31: [ OK ] FunctionTest.InvcbrtFloat (7 ms) +31: [ OK ] FunctionTest.InvcbrtFloat (0 ms) 31: [ RUN ] FunctionTest.InvcbrtDouble -31: [ OK ] FunctionTest.InvcbrtDouble (3 ms) +31: [ OK ] FunctionTest.InvcbrtDouble (0 ms) 31: [ RUN ] FunctionTest.InvcbrtInteger -31: [ OK ] FunctionTest.InvcbrtInteger (3 ms) +31: [ OK ] FunctionTest.InvcbrtInteger (0 ms) 31: [ RUN ] FunctionTest.SixthrootFloat -31: [ OK ] FunctionTest.SixthrootFloat (4 ms) +31: [ OK ] FunctionTest.SixthrootFloat (0 ms) 31: [ RUN ] FunctionTest.SixthrootDouble -31: [ OK ] FunctionTest.SixthrootDouble (3 ms) +31: [ OK ] FunctionTest.SixthrootDouble (0 ms) 31: [ RUN ] FunctionTest.SixthrootInteger -31: [ OK ] FunctionTest.SixthrootInteger (7 ms) +31: [ OK ] FunctionTest.SixthrootInteger (0 ms) 31: [ RUN ] FunctionTest.InvsixthrootFloat -31: [ OK ] FunctionTest.InvsixthrootFloat (4 ms) +31: [ OK ] FunctionTest.InvsixthrootFloat (0 ms) 31: [ RUN ] FunctionTest.InvsixthrootDouble -31: [ OK ] FunctionTest.InvsixthrootDouble (7 ms) +31: [ OK ] FunctionTest.InvsixthrootDouble (0 ms) 31: [ RUN ] FunctionTest.InvsixthrootInteger -31: [ OK ] FunctionTest.InvsixthrootInteger (3 ms) +31: [ OK ] FunctionTest.InvsixthrootInteger (0 ms) 31: [ RUN ] FunctionTest.Powers 31: [ OK ] FunctionTest.Powers (0 ms) 31: [ RUN ] FunctionTest.ErfInvFloat -31: [ OK ] FunctionTest.ErfInvFloat (4 ms) +31: [ OK ] FunctionTest.ErfInvFloat (0 ms) 31: [ RUN ] FunctionTest.ErfInvDouble -31: [ OK ] FunctionTest.ErfInvDouble (3 ms) +31: [ OK ] FunctionTest.ErfInvDouble (0 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesFloat 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -31: [----------] 21 tests from FunctionTest (91 ms total) +31: [----------] 21 tests from FunctionTest (1 ms total) 31: 31: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 31: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -15337,7 +15368,7 @@ 31: 31: [----------] 11 tests from PaddedVectorTest/4, where TypeParam = std::allocator > 31: [ RUN ] PaddedVectorTest/4.DefaultConstructorWorks -31: [ OK ] PaddedVectorTest/4.DefaultConstructorWorks (4 ms) +31: [ OK ] PaddedVectorTest/4.DefaultConstructorWorks (0 ms) 31: [ RUN ] PaddedVectorTest/4.ResizeWorks 31: [ OK ] PaddedVectorTest/4.ResizeWorks (0 ms) 31: [ RUN ] PaddedVectorTest/4.ReserveWorks @@ -15358,7 +15389,7 @@ 31: [ OK ] PaddedVectorTest/4.CanMoveAssign (0 ms) 31: [ RUN ] PaddedVectorTest/4.CanSwap 31: [ OK ] PaddedVectorTest/4.CanSwap (0 ms) -31: [----------] 11 tests from PaddedVectorTest/4 (4 ms total) +31: [----------] 11 tests from PaddedVectorTest/4 (0 ms total) 31: 31: [----------] 11 tests from PaddedVectorTest/5, where TypeParam = gmx::Allocator 31: [ RUN ] PaddedVectorTest/5.DefaultConstructorWorks @@ -15569,9 +15600,9 @@ 31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (469 ms total) +31: [==========] 304 tests from 38 test suites ran. (46 ms total) 31: [ PASSED ] 304 tests. -31/87 Test #31: MathUnitTests ............................. Passed 0.57 sec +31/87 Test #31: MathUnitTests ............................. Passed 0.06 sec test 32 Start 32: MdrunUtilityUnitTests @@ -15620,20 +15651,20 @@ 32: NOTE: Affinity setting failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (8 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (3 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -32: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (3 ms) +32: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -32: [----------] 17 tests from ThreadAffinityTest (18 ms total) +32: [----------] 17 tests from ThreadAffinityTest (1 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (18 ms total) +32: [==========] 21 tests from 2 test suites ran. (1 ms total) 32: [ PASSED ] 21 tests. -32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.06 sec +32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.01 sec test 33 Start 33: MdrunUtilityMpiUnitTests @@ -15644,40 +15675,40 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (187 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (75 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (51 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (39 ms) +33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (115 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (55 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (527 ms total) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (5 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (135 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (83 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (83 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (75 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (83 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (95 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (83 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (643 ms total) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (1171 ms total) +33: [==========] 13 tests from 2 test suites ran. (11 ms total) 33: [ PASSED ] 13 tests. -33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 1.25 sec +33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec test 34 Start 34: MDSpanTests @@ -15774,7 +15805,7 @@ 34: [----------] Global test environment tear-down 34: [==========] 32 tests from 7 test suites ran. (0 ms total) 34: [ PASSED ] 32 tests. -34/87 Test #34: MDSpanTests ............................... Passed 0.04 sec +34/87 Test #34: MDSpanTests ............................... Passed 0.01 sec test 35 Start 35: MdtypesUnitTest @@ -15807,10 +15838,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (46 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (7 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (311 ms) -35: [----------] 2 tests from CheckpointDataTest (358 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (42 ms) +35: [----------] 2 tests from CheckpointDataTest (50 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -15963,7 +15994,7 @@ 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 35: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) +35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) 35: 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 35: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -15999,9 +16030,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (361 ms total) +35: [==========] 97 tests from 7 test suites ran. (51 ms total) 35: [ PASSED ] 97 tests. -35/87 Test #35: MdtypesUnitTest ........................... Passed 0.42 sec +35/87 Test #35: MdtypesUnitTest ........................... Passed 0.06 sec test 36 Start 36: OnlineHelpUnitTests @@ -16014,16 +16045,16 @@ 36: [ RUN ] TextTableFormatterTest.HandlesBasicCase 36: [ OK ] TextTableFormatterTest.HandlesBasicCase (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumnTitles -36: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (7 ms) +36: [ OK ] TextTableFormatterTest.HandlesEmptyColumnTitles (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesIndentation 36: [ OK ] TextTableFormatterTest.HandlesIndentation (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesOverflowingLines -36: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (7 ms) +36: [ OK ] TextTableFormatterTest.HandlesOverflowingLines (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesLastColumnFolding -36: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (4 ms) +36: [ OK ] TextTableFormatterTest.HandlesLastColumnFolding (0 ms) 36: [ RUN ] TextTableFormatterTest.HandlesEmptyColumns -36: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (3 ms) -36: [----------] 6 tests from TextTableFormatterTest (24 ms total) +36: [ OK ] TextTableFormatterTest.HandlesEmptyColumns (0 ms) +36: [----------] 6 tests from TextTableFormatterTest (0 ms total) 36: 36: [----------] 3 tests from HelpManagerTest 36: [ RUN ] HelpManagerTest.HandlesRootTopic @@ -16036,40 +16067,40 @@ 36: 36: [----------] 2 tests from HelpTopicFormattingTest 36: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic -36: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (7 ms) +36: [ OK ] HelpTopicFormattingTest.FormatsSimpleTopic (0 ms) 36: [ RUN ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics -36: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (2 ms) -36: [----------] 2 tests from HelpTopicFormattingTest (9 ms total) +36: [ OK ] HelpTopicFormattingTest.FormatsCompositeTopicWithSubTopics (0 ms) +36: [----------] 2 tests from HelpTopicFormattingTest (0 ms total) 36: 36: [----------] 11 tests from HelpWriterContextTest 36: [ RUN ] HelpWriterContextTest.FormatsParagraphs -36: [ OK ] HelpWriterContextTest.FormatsParagraphs (1 ms) +36: [ OK ] HelpWriterContextTest.FormatsParagraphs (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsRstStyleParagraphs -36: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (3 ms) +36: [ OK ] HelpWriterContextTest.FormatsRstStyleParagraphs (0 ms) 36: [ RUN ] HelpWriterContextTest.CleansUpExtraWhitespace -36: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (3 ms) +36: [ OK ] HelpWriterContextTest.CleansUpExtraWhitespace (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralText -36: [ OK ] HelpWriterContextTest.FormatsLiteralText (4 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning -36: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (7 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation -36: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (4 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsBulletList 36: [ OK ] HelpWriterContextTest.FormatsBulletList (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsEnumeratedList -36: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (7 ms) +36: [ OK ] HelpWriterContextTest.FormatsEnumeratedList (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsSimpleTable 36: [ OK ] HelpWriterContextTest.FormatsSimpleTable (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsGridTable -36: [ OK ] HelpWriterContextTest.FormatsGridTable (7 ms) +36: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsTitles -36: [ OK ] HelpWriterContextTest.FormatsTitles (1 ms) -36: [----------] 11 tests from HelpWriterContextTest (43 ms total) +36: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) +36: [----------] 11 tests from HelpWriterContextTest (0 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (77 ms total) +36: [==========] 22 tests from 4 test suites ran. (1 ms total) 36: [ PASSED ] 22 tests. -36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.14 sec +36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.01 sec test 37 Start 37: OptionsUnitTests @@ -16149,8 +16180,8 @@ 37: 37: [----------] 1 test from OptionsTest 37: [ RUN ] OptionsTest.FailsOnNonsafeStorage -37: [ OK ] OptionsTest.FailsOnNonsafeStorage (5 ms) -37: [----------] 1 test from OptionsTest (6 ms total) +37: [ OK ] OptionsTest.FailsOnNonsafeStorage (0 ms) +37: [----------] 1 test from OptionsTest (0 ms total) 37: 37: [----------] 9 tests from OptionsAssignerTest 37: [ RUN ] OptionsAssignerTest.HandlesMissingRequiredParameter @@ -16324,40 +16355,40 @@ 37: 37: [----------] 6 tests from TreeValueSupportAdjustTest 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (6 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultValues (0 ms) 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultVectorValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (8 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultVectorValues (0 ms) 37: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultObjectValues -37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (7 ms) +37: [ OK ] TreeValueSupportAdjustTest.FillsDefaultObjectValues (0 ms) 37: [ RUN ] TreeValueSupportAdjustTest.NormalizesValues -37: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (7 ms) +37: [ OK ] TreeValueSupportAdjustTest.NormalizesValues (0 ms) 37: [ RUN ] TreeValueSupportAdjustTest.MergesDefaultValues -37: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (7 ms) +37: [ OK ] TreeValueSupportAdjustTest.MergesDefaultValues (0 ms) 37: [ RUN ] TreeValueSupportAdjustTest.OrdersValues -37: [ OK ] TreeValueSupportAdjustTest.OrdersValues (7 ms) -37: [----------] 6 tests from TreeValueSupportAdjustTest (46 ms total) +37: [ OK ] TreeValueSupportAdjustTest.OrdersValues (0 ms) +37: [----------] 6 tests from TreeValueSupportAdjustTest (0 ms total) 37: 37: [----------] 7 tests from TreeValueSupportTest 37: [ RUN ] TreeValueSupportTest.SupportsBooleanOption -37: [ OK ] TreeValueSupportTest.SupportsBooleanOption (8 ms) +37: [ OK ] TreeValueSupportTest.SupportsBooleanOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsIntegerOption -37: [ OK ] TreeValueSupportTest.SupportsIntegerOption (2 ms) +37: [ OK ] TreeValueSupportTest.SupportsIntegerOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsInt64Option -37: [ OK ] TreeValueSupportTest.SupportsInt64Option (4 ms) +37: [ OK ] TreeValueSupportTest.SupportsInt64Option (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsStringOption -37: [ OK ] TreeValueSupportTest.SupportsStringOption (7 ms) +37: [ OK ] TreeValueSupportTest.SupportsStringOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsFloatOption -37: [ OK ] TreeValueSupportTest.SupportsFloatOption (2 ms) +37: [ OK ] TreeValueSupportTest.SupportsFloatOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsDoubleOption -37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (5 ms) +37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsEnumOption -37: [ OK ] TreeValueSupportTest.SupportsEnumOption (7 ms) -37: [----------] 7 tests from TreeValueSupportTest (40 ms total) +37: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) +37: [----------] 7 tests from TreeValueSupportTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (96 ms total) +37: [==========] 111 tests from 18 test suites ran. (2 ms total) 37: [ PASSED ] 111 tests. -37/87 Test #37: OptionsUnitTests .......................... Passed 0.16 sec +37/87 Test #37: OptionsUnitTests .......................... Passed 0.01 sec test 38 Start 38: PbcutilUnitTest @@ -16380,7 +16411,7 @@ 38: 38: [----------] 5 tests from PbcTest 38: [ RUN ] PbcTest.CalcShiftsWorks -38: [ OK ] PbcTest.CalcShiftsWorks (13 ms) +38: [ OK ] PbcTest.CalcShiftsWorks (0 ms) 38: [ RUN ] PbcTest.PutAtomsInCubicBoxAlreadyInBox 38: [ OK ] PbcTest.PutAtomsInCubicBoxAlreadyInBox (0 ms) 38: [ RUN ] PbcTest.PutAtomsInCubicBoxFromOutsideBox @@ -16389,7 +16420,7 @@ 38: [ OK ] PbcTest.PutAtomsInTriclinicBoxFromOutsideBox (0 ms) 38: [ RUN ] PbcTest.PutAtomsInBoxHandlesInf 38: [ OK ] PbcTest.PutAtomsInBoxHandlesInf (0 ms) -38: [----------] 5 tests from PbcTest (13 ms total) +38: [----------] 5 tests from PbcTest (0 ms total) 38: 38: [----------] 2 tests from PbcEnumsTest 38: [ RUN ] PbcEnumsTest.CenteringTypeNamesAreCorrect @@ -16400,65 +16431,65 @@ 38: 38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/0 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/1 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/2 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/3 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/8 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/9 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (8 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/10 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/11 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/12 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/13 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/14 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/15 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/16 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/17 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/23 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/24 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (7 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (7 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (167 ms total) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (181 ms total) +38: [==========] 37 tests from 5 test suites ran. (4 ms total) 38: [ PASSED ] 37 tests. -38/87 Test #38: PbcutilUnitTest ........................... Passed 0.26 sec +38/87 Test #38: PbcutilUnitTest ........................... Passed 0.01 sec test 39 Start 39: RandomUnitTests @@ -16480,14 +16511,14 @@ 39: 39: [----------] 4 tests from GammaDistributionTest 39: [ RUN ] GammaDistributionTest.Output -39: [ OK ] GammaDistributionTest.Output (5 ms) +39: [ OK ] GammaDistributionTest.Output (0 ms) 39: [ RUN ] GammaDistributionTest.Logical 39: [ OK ] GammaDistributionTest.Logical (0 ms) 39: [ RUN ] GammaDistributionTest.Reset 39: [ OK ] GammaDistributionTest.Reset (0 ms) 39: [ RUN ] GammaDistributionTest.AltParam 39: [ OK ] GammaDistributionTest.AltParam (0 ms) -39: [----------] 4 tests from GammaDistributionTest (5 ms total) +39: [----------] 4 tests from GammaDistributionTest (0 ms total) 39: 39: [----------] 4 tests from NormalDistributionTest 39: [ RUN ] NormalDistributionTest.Output @@ -16507,18 +16538,18 @@ 39: 39: [----------] 6 tests from TabulatedNormalDistributionTest 39: [ RUN ] TabulatedNormalDistributionTest.Output14 -39: [ OK ] TabulatedNormalDistributionTest.Output14 (7 ms) +39: [ OK ] TabulatedNormalDistributionTest.Output14 (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.Output16 39: [ OK ] TabulatedNormalDistributionTest.Output16 (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.OutputDouble14 -39: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (7 ms) +39: [ OK ] TabulatedNormalDistributionTest.OutputDouble14 (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.Logical 39: [ OK ] TabulatedNormalDistributionTest.Logical (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.Reset 39: [ OK ] TabulatedNormalDistributionTest.Reset (0 ms) 39: [ RUN ] TabulatedNormalDistributionTest.AltParam 39: [ OK ] TabulatedNormalDistributionTest.AltParam (0 ms) -39: [----------] 6 tests from TabulatedNormalDistributionTest (15 ms total) +39: [----------] 6 tests from TabulatedNormalDistributionTest (0 ms total) 39: 39: [----------] 1 test from TabulatedNormalDistributionTableTest 39: [ RUN ] TabulatedNormalDistributionTableTest.HasValidProperties @@ -16553,42 +16584,42 @@ 39: 39: [----------] 5 tests from UniformRealDistributionTest 39: [ RUN ] UniformRealDistributionTest.GenerateCanonical -39: [ OK ] UniformRealDistributionTest.GenerateCanonical (6 ms) +39: [ OK ] UniformRealDistributionTest.GenerateCanonical (0 ms) 39: [ RUN ] UniformRealDistributionTest.Output -39: [ OK ] UniformRealDistributionTest.Output (7 ms) +39: [ OK ] UniformRealDistributionTest.Output (0 ms) 39: [ RUN ] UniformRealDistributionTest.Logical 39: [ OK ] UniformRealDistributionTest.Logical (0 ms) 39: [ RUN ] UniformRealDistributionTest.Reset 39: [ OK ] UniformRealDistributionTest.Reset (0 ms) 39: [ RUN ] UniformRealDistributionTest.AltParam 39: [ OK ] UniformRealDistributionTest.AltParam (0 ms) -39: [----------] 5 tests from UniformRealDistributionTest (14 ms total) +39: [----------] 5 tests from UniformRealDistributionTest (0 ms total) 39: 39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/0 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (7 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/0 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (7 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/1 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Default/2 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Default/2 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/0 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (7 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/1 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Fast/2 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (7 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/0 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (8 ms) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 -39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (7 ms) -39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (47 ms total) +39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) +39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (86 ms total) +39: [==========] 44 tests from 10 test suites ran. (2 ms total) 39: [ PASSED ] 44 tests. -39/87 Test #39: RandomUnitTests ........................... Passed 0.18 sec +39/87 Test #39: RandomUnitTests ........................... Passed 0.01 sec test 40 Start 40: RestraintTests @@ -16605,7 +16636,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/87 Test #40: RestraintTests ............................ Passed 0.08 sec +40/87 Test #40: RestraintTests ............................ Passed 0.01 sec test 41 Start 41: TableUnitTests @@ -16616,54 +16647,54 @@ 41: [----------] Global test environment set-up. 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 41: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) +41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 41: [ RUN ] SplineTableTest/0.Sinc -41: [ OK ] SplineTableTest/0.Sinc (9 ms) +41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (23 ms) +41: [ OK ] SplineTableTest/0.LJ12 (6 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection -41: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) +41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (55 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (58 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (102 ms) +41: [ OK ] SplineTableTest/0.Simd (2 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (115 ms) -41: [----------] 10 tests from SplineTableTest/0 (373 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) +41: [----------] 10 tests from SplineTableTest/0 (46 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (2 ms) +41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 41: [ RUN ] SplineTableTest/1.Sinc -41: [ OK ] SplineTableTest/1.Sinc (1 ms) +41: [ OK ] SplineTableTest/1.Sinc (0 ms) 41: [ RUN ] SplineTableTest/1.LJ12 -41: [ OK ] SplineTableTest/1.LJ12 (18 ms) +41: [ OK ] SplineTableTest/1.LJ12 (0 ms) 41: [ RUN ] SplineTableTest/1.PmeCorrection -41: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) +41: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (11 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (11 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 41: [ RUN ] SplineTableTest/1.Simd -41: [ OK ] SplineTableTest/1.Simd (13 ms) +41: [ OK ] SplineTableTest/1.Simd (0 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (15 ms) -41: [----------] 10 tests from SplineTableTest/1 (76 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) +41: [----------] 10 tests from SplineTableTest/1 (8 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (450 ms total) +41: [==========] 20 tests from 2 test suites ran. (54 ms total) 41: [ PASSED ] 20 tests. -41/87 Test #41: TableUnitTests ............................ Passed 0.50 sec +41/87 Test #41: TableUnitTests ............................ Passed 0.06 sec test 42 Start 42: TaskAssignmentUnitTests @@ -16687,7 +16718,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 3 tests from 2 test suites ran. (0 ms total) 42: [ PASSED ] 3 tests. -42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.07 sec +42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.01 sec test 43 Start 43: GmxTimingTests @@ -16706,15 +16737,15 @@ 43: [ RUN ] TimingTest.SubElementNoCountingWorks 43: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 43: [ RUN ] TimingTest.RunWallCycle -43: [ OK ] TimingTest.RunWallCycle (5 ms) +43: [ OK ] TimingTest.RunWallCycle (1 ms) 43: [ RUN ] TimingTest.RunWallCycleSub 43: [ OK ] TimingTest.RunWallCycleSub (0 ms) -43: [----------] 6 tests from TimingTest (5 ms total) +43: [----------] 6 tests from TimingTest (1 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 6 tests from 1 test suite ran. (5 ms total) +43: [==========] 6 tests from 1 test suite ran. (1 ms total) 43: [ PASSED ] 6 tests. -43/87 Test #43: GmxTimingTests ............................ Passed 0.06 sec +43/87 Test #43: GmxTimingTests ............................ Passed 0.01 sec test 44 Start 44: TopologyTest @@ -16768,7 +16799,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (23 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16780,7 +16811,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (19 ms) +44: [ OK ] IndexTest.WriteIndexWorks (1 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -16792,8 +16823,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (10 ms) -44: [----------] 3 tests from IndexTest (53 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) +44: [----------] 3 tests from IndexTest (6 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -16808,30 +16839,30 @@ 44: 44: [----------] 2 tests from IListRangeTest 44: [ RUN ] IListRangeTest.RangeBasedLoopWorks -44: [ OK ] IListRangeTest.RangeBasedLoopWorks (1 ms) +44: [ OK ] IListRangeTest.RangeBasedLoopWorks (0 ms) 44: [ RUN ] IListRangeTest.RangeBasedLoopWithIntermolecularInteraction 44: [ OK ] IListRangeTest.RangeBasedLoopWithIntermolecularInteraction (0 ms) -44: [----------] 2 tests from IListRangeTest (1 ms total) +44: [----------] 2 tests from IListRangeTest (0 ms total) 44: 44: [----------] 13 tests from StringTableTest 44: [ RUN ] StringTableTest.AddSingleEntry -44: [ OK ] StringTableTest.AddSingleEntry (7 ms) +44: [ OK ] StringTableTest.AddSingleEntry (0 ms) 44: [ RUN ] StringTableTest.CanAccessWithAt -44: [ OK ] StringTableTest.CanAccessWithAt (8 ms) +44: [ OK ] StringTableTest.CanAccessWithAt (0 ms) 44: [ RUN ] StringTableTest.CanAccessWithBracket -44: [ OK ] StringTableTest.CanAccessWithBracket (7 ms) +44: [ OK ] StringTableTest.CanAccessWithBracket (0 ms) 44: [ RUN ] StringTableTest.ThrowsOutOfRange -44: [ OK ] StringTableTest.ThrowsOutOfRange (8 ms) +44: [ OK ] StringTableTest.ThrowsOutOfRange (0 ms) 44: [ RUN ] StringTableTest.StringCompareIsCorrect 44: [ OK ] StringTableTest.StringCompareIsCorrect (0 ms) 44: [ RUN ] StringTableTest.AddTwoDistinctEntries -44: [ OK ] StringTableTest.AddTwoDistinctEntries (1 ms) +44: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 44: [ RUN ] StringTableTest.TryToAddDuplicates -44: [ OK ] StringTableTest.TryToAddDuplicates (6 ms) +44: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 44: [ RUN ] StringTableTest.AddLargeNumberOfEntries -44: [ OK ] StringTableTest.AddLargeNumberOfEntries (1 ms) +44: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 44: [ RUN ] StringTableTest.NoDuplicatesInLargeTable -44: [ OK ] StringTableTest.NoDuplicatesInLargeTable (7 ms) +44: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 44: [ RUN ] StringTableTest.CanWriteToBuffer 44: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) 44: [ RUN ] StringTableTest.Roundtrip @@ -16840,7 +16871,7 @@ 44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (48 ms total) +44: [----------] 13 tests from StringTableTest (1 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -16852,10 +16883,10 @@ 44: [ RUN ] LegacySymtabTest.TryToAddDuplicates 44: [ OK ] LegacySymtabTest.TryToAddDuplicates (0 ms) 44: [ RUN ] LegacySymtabTest.AddLargeNumberOfEntries -44: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (6 ms) +44: [ OK ] LegacySymtabTest.AddLargeNumberOfEntries (0 ms) 44: [ RUN ] LegacySymtabTest.NoDuplicatesInLargeTable 44: [ OK ] LegacySymtabTest.NoDuplicatesInLargeTable (0 ms) -44: [----------] 6 tests from LegacySymtabTest (7 ms total) +44: [----------] 6 tests from LegacySymtabTest (0 ms total) 44: 44: [----------] 5 tests from TopSortTest 44: [ RUN ] TopSortTest.WorksOnEmptyIdef @@ -16872,230 +16903,230 @@ 44: 44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/0 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/1 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/2 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/3 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/4 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/5 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/6 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/7 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/8 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/9 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/10 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (2 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/11 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (5 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/12 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/13 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/14 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/15 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (2 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/16 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (5 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (5 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/21 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (2 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/22 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/23 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/24 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/25 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/26 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (2 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/27 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (5 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/28 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/29 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/30 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/31 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (1 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/32 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (5 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/33 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/34 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/35 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/36 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/37 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (2 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/38 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (5 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/39 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/40 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/41 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/42 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/43 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/48 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/53 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/0 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/1 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/2 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/3 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/4 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/5 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/6 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/7 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/8 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/9 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/10 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/11 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/12 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/13 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/14 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/15 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (9 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/16 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (6 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/17 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/18 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/19 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/20 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/21 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/22 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/23 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/24 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/25 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/26 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/27 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/28 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/29 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/30 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/31 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/32 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/33 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/34 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/35 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/36 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/37 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/38 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/39 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/40 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/41 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/42 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (7 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/47 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/48 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/49 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (4 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (3 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (3 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (587 ms total) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (7 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (698 ms total) +44: [==========] 153 tests from 10 test suites ran. (16 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/87 Test #44: TopologyTest .............................. Passed 0.77 sec +44/87 Test #44: TopologyTest .............................. Passed 0.03 sec test 45 Start 45: PullTest @@ -17130,7 +17161,7 @@ 45: [----------] Global test environment tear-down 45: [==========] 10 tests from 1 test suite ran. (0 ms total) 45: [ PASSED ] 10 tests. -45/87 Test #45: PullTest .................................. Passed 0.05 sec +45/87 Test #45: PullTest .................................. Passed 0.01 sec test 46 Start 46: SimdUnitTests @@ -17428,10 +17459,10 @@ 46: [ RUN ] SimdFloatingpointTest.reduce 46: [ OK ] SimdFloatingpointTest.reduce (0 ms) 46: [ RUN ] SimdFloatingpointTest.cvtFloat2Double -46: [ OK ] SimdFloatingpointTest.cvtFloat2Double (12 ms) +46: [ OK ] SimdFloatingpointTest.cvtFloat2Double (0 ms) 46: [ RUN ] SimdFloatingpointTest.cvtDouble2Float 46: [ OK ] SimdFloatingpointTest.cvtDouble2Float (0 ms) -46: [----------] 42 tests from SimdFloatingpointTest (12 ms total) +46: [----------] 42 tests from SimdFloatingpointTest (0 ms total) 46: 46: [----------] 16 tests from SimdFloatingpointUtilTest 46: [ RUN ] SimdFloatingpointUtilTest.gatherLoadTranspose4 @@ -17533,23 +17564,23 @@ 46: [ RUN ] SimdMathTest.sqrtUnsafe 46: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 46: [ RUN ] SimdMathTest.inv -46: [ OK ] SimdMathTest.inv (14 ms) +46: [ OK ] SimdMathTest.inv (1 ms) 46: [ RUN ] SimdMathTest.maskzInv 46: [ OK ] SimdMathTest.maskzInv (0 ms) 46: [ RUN ] SimdMathTest.cbrt 46: [ OK ] SimdMathTest.cbrt (0 ms) 46: [ RUN ] SimdMathTest.invcbrt -46: [ OK ] SimdMathTest.invcbrt (9 ms) +46: [ OK ] SimdMathTest.invcbrt (0 ms) 46: [ RUN ] SimdMathTest.log2 46: [ OK ] SimdMathTest.log2 (0 ms) 46: [ RUN ] SimdMathTest.log 46: [ OK ] SimdMathTest.log (0 ms) 46: [ RUN ] SimdMathTest.exp2 -46: [ OK ] SimdMathTest.exp2 (1 ms) +46: [ OK ] SimdMathTest.exp2 (0 ms) 46: [ RUN ] SimdMathTest.exp2Unsafe 46: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 46: [ RUN ] SimdMathTest.exp -46: [ OK ] SimdMathTest.exp (10 ms) +46: [ OK ] SimdMathTest.exp (0 ms) 46: [ RUN ] SimdMathTest.expUnsafe 46: [ OK ] SimdMathTest.expUnsafe (0 ms) 46: [ RUN ] SimdMathTest.pow @@ -17557,17 +17588,17 @@ 46: [ RUN ] SimdMathTest.powUnsafe 46: [ OK ] SimdMathTest.powUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erf -46: [ OK ] SimdMathTest.erf (13 ms) +46: [ OK ] SimdMathTest.erf (0 ms) 46: [ RUN ] SimdMathTest.erfc -46: [ OK ] SimdMathTest.erfc (2 ms) +46: [ OK ] SimdMathTest.erfc (0 ms) 46: [ RUN ] SimdMathTest.sin -46: [ OK ] SimdMathTest.sin (9 ms) +46: [ OK ] SimdMathTest.sin (0 ms) 46: [ RUN ] SimdMathTest.cos -46: [ OK ] SimdMathTest.cos (1 ms) +46: [ OK ] SimdMathTest.cos (0 ms) 46: [ RUN ] SimdMathTest.tan -46: [ OK ] SimdMathTest.tan (1 ms) +46: [ OK ] SimdMathTest.tan (0 ms) 46: [ RUN ] SimdMathTest.asin -46: [ OK ] SimdMathTest.asin (13 ms) +46: [ OK ] SimdMathTest.asin (0 ms) 46: [ RUN ] SimdMathTest.acos 46: [ OK ] SimdMathTest.acos (0 ms) 46: [ RUN ] SimdMathTest.atan @@ -17577,7 +17608,7 @@ 46: [ RUN ] SimdMathTest.pmeForceCorrection 46: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrection -46: [ OK ] SimdMathTest.pmePotentialCorrection (12 ms) +46: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 46: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 46: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy @@ -17587,21 +17618,21 @@ 46: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.invSingleAccuracy -46: [ OK ] SimdMathTest.invSingleAccuracy (2 ms) +46: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.cbrtSingleAccuracy -46: [ OK ] SimdMathTest.cbrtSingleAccuracy (9 ms) +46: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.log2SingleAccuracy 46: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.logSingleAccuracy 46: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracy -46: [ OK ] SimdMathTest.exp2SingleAccuracy (14 ms) +46: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 46: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracy -46: [ OK ] SimdMathTest.expSingleAccuracy (10 ms) +46: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.powSingleAccuracy @@ -17609,28 +17640,28 @@ 46: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erfSingleAccuracy -46: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.erfcSingleAccuracy -46: [ OK ] SimdMathTest.erfcSingleAccuracy (14 ms) +46: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.sinSingleAccuracy -46: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.cosSingleAccuracy -46: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.tanSingleAccuracy -46: [ OK ] SimdMathTest.tanSingleAccuracy (9 ms) +46: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.asinSingleAccuracy 46: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.acosSingleAccuracy 46: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.atanSingleAccuracy -46: [ OK ] SimdMathTest.atanSingleAccuracy (16 ms) +46: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.atan2SingleAccuracy 46: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (189 ms total) +46: [----------] 56 tests from SimdMathTest (22 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -17782,9 +17813,9 @@ 46: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 288 tests from 22 test suites ran. (204 ms total) +46: [==========] 288 tests from 22 test suites ran. (23 ms total) 46: [ PASSED ] 288 tests. -46/87 Test #46: SimdUnitTests ............................. Passed 0.33 sec +46/87 Test #46: SimdUnitTests ............................. Passed 0.04 sec test 47 Start 47: CompatibilityHelpersTests @@ -17832,7 +17863,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.06 sec +47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.01 sec test 48 Start 48: GmxAnaTest @@ -17843,20 +17874,20 @@ 48: [----------] Global test environment set-up. 48: [----------] 7 tests from Entropy 48: [ RUN ] Entropy.Schlitter_300_NoLinear -48: [ OK ] Entropy.Schlitter_300_NoLinear (3 ms) +48: [ OK ] Entropy.Schlitter_300_NoLinear (0 ms) 48: [ RUN ] Entropy.Schlitter_300_Linear 48: [ OK ] Entropy.Schlitter_300_Linear (0 ms) 48: [ RUN ] Entropy.QuasiHarmonic_300_NoLinear -48: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (7 ms) +48: [ OK ] Entropy.QuasiHarmonic_300_NoLinear (0 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_NoLinear -48: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (6 ms) +48: [ OK ] Entropy.QuasiHarmonic_200_NoLinear (0 ms) 48: [ RUN ] Entropy.QuasiHarmonic_200_Linear -48: [ OK ] Entropy.QuasiHarmonic_200_Linear (5 ms) +48: [ OK ] Entropy.QuasiHarmonic_200_Linear (0 ms) 48: [ RUN ] Entropy.EntropyCompare_200_Linear -48: [ OK ] Entropy.EntropyCompare_200_Linear (4 ms) +48: [ OK ] Entropy.EntropyCompare_200_Linear (0 ms) 48: [ RUN ] Entropy.EntropyCompare_300_Linear 48: [ OK ] Entropy.EntropyCompare_300_Linear (0 ms) -48: [----------] 7 tests from Entropy (27 ms total) +48: [----------] 7 tests from Entropy (0 ms total) 48: 48: [----------] 2 tests from GmxChiTest 48: [ RUN ] GmxChiTest.gmxchiWorksWithAll @@ -17873,7 +17904,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (2675 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (444 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -17888,8 +17919,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (1110 ms) -48: [----------] 2 tests from GmxChiTest (4325 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (210 ms) +48: [----------] 2 tests from GmxChiTest (738 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -17903,7 +17934,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (46 ms) +48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (5 ms) 48: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17915,7 +17946,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (2 ms) +48: [ OK ] MindistTest.mindistWorksWithMultipleAtoms (0 ms) 48: [ RUN ] MindistTest.mindistDoesNotPickUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17927,7 +17958,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (6 ms) +48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (0 ms) 48: [ RUN ] MindistTest.mindistPicksUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17964,7 +17995,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.groupWorks (9 ms) +48: [ OK ] MindistTest.groupWorks (1 ms) 48: [ RUN ] MindistTest.maxDistWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17976,7 +18007,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 2: 'atom3' 48: Selected 3: 'atoms12' -48: [ OK ] MindistTest.maxDistWorks (2 ms) +48: [ OK ] MindistTest.maxDistWorks (0 ms) 48: [ RUN ] MindistTest.noPbcWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -17988,7 +18019,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.noPbcWorks (1 ms) +48: [ OK ] MindistTest.noPbcWorks (0 ms) 48: [ RUN ] MindistTest.resPerTimeWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -18000,7 +18031,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.resPerTimeWorks (9 ms) +48: [ OK ] MindistTest.resPerTimeWorks (0 ms) 48: [ RUN ] MindistTest.matrixWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -18013,7 +18044,7 @@ 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 48: [ OK ] MindistTest.matrixWorks (0 ms) -48: [----------] 10 tests from MindistTest (80 ms total) +48: [----------] 10 tests from MindistTest (12 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -18023,14 +18054,14 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (15 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18038,7 +18069,7 @@ 48: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (2 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18046,21 +18077,21 @@ 48: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 48: Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (3 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (6 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (20 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18083,7 +18114,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (7 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18106,7 +18137,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (9 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18130,7 +18161,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (17 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18154,7 +18185,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (8 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18177,7 +18208,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (12 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -18200,13 +18231,13 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (7 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (124 ms total) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (13 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 31 tests from 4 test suites ran. (4558 ms total) +48: [==========] 31 tests from 4 test suites ran. (764 ms total) 48: [ PASSED ] 31 tests. -48/87 Test #48: GmxAnaTest ................................ Passed 4.66 sec +48/87 Test #48: GmxAnaTest ................................ Passed 0.78 sec test 49 Start 49: GmxPreprocessTests @@ -18217,11 +18248,11 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (35 ms) +49: [ OK ] GenconfTest.nbox_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works -49: [ OK ] GenconfTest.nbox_norenumber_Works (8 ms) +49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works -49: [ OK ] GenconfTest.nbox_dist_Works (9 ms) +49: [ OK ] GenconfTest.nbox_dist_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_rot_Works 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 @@ -18235,8 +18266,8 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 -49: [ OK ] GenconfTest.nbox_rot_Works (17 ms) -49: [----------] 4 tests from GenconfTest (71 ms total) +49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) +49: [----------] 4 tests from GenconfTest (2 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -18286,7 +18317,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to -142963794 +49: Setting the LD random seed to -69359978 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18304,7 +18335,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (2434 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (209 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -18336,7 +18367,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to -33737 +49: Setting the LD random seed to -671482278 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -18351,8 +18382,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (1823 ms) -49: [----------] 2 tests from GenionTest (4257 ms total) +49: [ OK ] GenionTest.NoIonPlacement (189 ms) +49: [----------] 2 tests from GenionTest (399 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -18370,8 +18401,8 @@ 49: Group 9 ( SideChain-H) has 35 elements 49: Select a group: Select group to position restrain 49: Selected 3: 'C-alpha' -49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (8 ms) -49: [----------] 1 test from GenRestrTest (8 ms total) +49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +49: [----------] 1 test from GenRestrTest (1 ms total) 49: 49: [----------] 9 tests from PreprocessingAtomTypesTest 49: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -18440,7 +18471,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -49: Setting the LD random seed to 1184755510 +49: Setting the LD random seed to 2128443878 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -18448,7 +18479,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -545790593 +49: Setting gen_seed to -140479096 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -18464,8 +18495,8 @@ 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (29 ms) -49: [----------] 1 test from GromppDirectiveTest (29 ms total) +49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (2 ms) +49: [----------] 1 test from GromppDirectiveTest (2 ms total) 49: 49: [----------] 5 tests from InsertMoleculesTest 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -18498,7 +18529,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (10 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -18532,7 +18563,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 49: 49: Output configuration contains 10 atoms in 10 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (3 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -18564,7 +18595,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 49: 49: Output configuration contains 10 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (7 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (0 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -18599,7 +18630,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 49: 49: Output configuration contains 632 atoms in 212 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (24 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 49: Initialising inter-atomic distances... 49: @@ -18634,8 +18665,8 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 49: 49: Output configuration contains 6 atoms in 3 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (11 ms) -49: [----------] 5 tests from InsertMoleculesTest (56 ms total) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) +49: [----------] 5 tests from InsertMoleculesTest (6 ms total) 49: 49: [----------] 3 tests from MassRepartitioning 49: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -18668,34 +18699,34 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (11 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (22 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (6 ms) +49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (19 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (3 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (24 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (3 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (11 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsEmptyLines (12 ms) +49: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -18706,7 +18737,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (4 ms) +49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -18721,7 +18752,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstenergy (2 ms) +49: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstpcouple 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -18752,7 +18783,7 @@ 49: compressibility must be > 0 when using pressure coupling Berendsen 49: 49: -49: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) +49: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstdhdl 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -18772,7 +18803,7 @@ 49: Lambda state must be set, either with init-lambda-state or with 49: init-lambda 49: -49: [ OK ] GetIrTest.MtsCheckNstdhdl (11 ms) +49: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 49: [ RUN ] GetIrTest.MtsCheckSDNotSupported 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -18783,46 +18814,46 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckSDNotSupported (11 ms) +49: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) 49: [ RUN ] GetIrTest.AcceptsElectricField 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricField (10 ms) +49: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (11 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (11 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (27 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (1 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (13 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes -49: [ OK ] GetIrTest.RejectsImplicitSolventYes (38 ms) +49: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 49: [ RUN ] GetIrTest.AcceptsMimic 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (9 ms) +49: [ OK ] GetIrTest.AcceptsMimic (1 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -18836,7 +18867,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (18 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -18847,7 +18878,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (7 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 49: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -18859,7 +18890,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (8 ms) +49: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -18871,7 +18902,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (8 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 49: [ RUN ] GetIrTest.MissingTransformationCoordExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -18883,15 +18914,15 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MissingTransformationCoordExpression (8 ms) +49: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (11 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -18901,7 +18932,7 @@ 49: potentials. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -18910,7 +18941,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (2 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -18919,7 +18950,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (10 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -18928,7 +18959,7 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -18937,12 +18968,12 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) -49: [----------] 35 tests from GetIrTest (397 ms total) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [----------] 35 tests from GetIrTest (58 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -18984,7 +19015,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (30 ms) +49: [ OK ] SolvateTest.cs_box_Works (2 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19026,7 +19057,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (58 ms) +49: [ OK ] SolvateTest.cs_cp_Works (12 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19070,7 +19101,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (67 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (13 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19113,7 +19144,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (30 ms) +49: [ OK ] SolvateTest.shell_Works (7 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -19159,7 +19190,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (233 ms) +49: [ OK ] SolvateTest.update_Topology_Works (50 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -19199,8 +19230,8 @@ 49: Density : 826.409 (g/l) 49: Number of solvent molecules: 221 49: -49: [ OK ] SolvateTest.cs_pdb_big_box_Works (30 ms) -49: [----------] 6 tests from SolvateTest (451 ms total) +49: [ OK ] SolvateTest.cs_pdb_big_box_Works (4 ms) +49: [----------] 6 tests from SolvateTest (92 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -19213,55 +19244,55 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (25 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (6 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (17 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (16 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (12 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (20 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (4 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (15 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 49: 49: Select a group for output: @@ -19271,7 +19302,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (14 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 49: 49: Select a group for output: @@ -19281,7 +19312,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (10 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 49: 49: Select a group for output: @@ -19291,7 +19322,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (11 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 49: 49: Select a group for output: @@ -19301,7 +19332,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (8 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (0 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 49: 49: Select a group for output: @@ -19311,7 +19342,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (9 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (0 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 49: 49: Select a group for output: @@ -19321,7 +19352,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (0 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 49: 49: Select a group for output: @@ -19331,7 +19362,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (7 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 49: 49: Select a group for output: @@ -19341,7 +19372,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (9 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 49: 49: Select a group for output: @@ -19351,7 +19382,7 @@ 49: Read 252 atoms 49: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 49: No velocities found -49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (3 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19364,7 +19395,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (19 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19377,7 +19408,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (19 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19390,7 +19421,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (11 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19403,7 +19434,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (10 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19416,7 +19447,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (4 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19429,7 +19460,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (19 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19442,7 +19473,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (12 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19455,7 +19486,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (4 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19468,7 +19499,7 @@ 49: box volume : 338.10 (nm^3) 49: shift : 0.212 1.187 3.527 (nm) 49: new center : 4.028 2.819 3.723 (nm) -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (18 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19488,7 +19519,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (20 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19508,7 +19539,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (13 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19528,7 +19559,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (16 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19548,7 +19579,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (13 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19568,7 +19599,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (7 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19588,7 +19619,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (7 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19608,7 +19639,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (13 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19628,7 +19659,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (4 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19648,7 +19679,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (14 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19667,7 +19698,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (15 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19686,7 +19717,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (14 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19705,7 +19736,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (10 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19724,7 +19755,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (14 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19743,7 +19774,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (10 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19762,7 +19793,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (11 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19781,7 +19812,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (13 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19800,7 +19831,7 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (4 ms) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 49: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 49: Note that major changes are planned in future for editconf, to improve usability and utility. 49: Read 252 atoms @@ -19819,48 +19850,48 @@ 49: WARNING: No boxtype specified - distance condition applied in each dimension. 49: If the molecule rotates the actual distance will be smaller. You might want 49: to use a cubic box instead, or why not try a dodecahedron today? -49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (13 ms) -49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (564 ms total) +49: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) +49: [----------] 45 tests from SinglePeptideFragments/EditconfTest (69 ms total) 49: 49: [----------] 16 tests from CorrectVelocity/MaxwellTest 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (9 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (12 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (13 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (7 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (16 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (5 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (10 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (7 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (11 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (14 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (9 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (10 ms) -49: [----------] 16 tests from CorrectVelocity/MaxwellTest (138 ms total) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) +49: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 138 tests from 13 test suites ran. (5977 ms total) +49: [==========] 138 tests from 13 test suites ran. (640 ms total) 49: [ PASSED ] 138 tests. -49/87 Test #49: GmxPreprocessTests ........................ Passed 6.07 sec +49/87 Test #49: GmxPreprocessTests ........................ Passed 0.65 sec test 50 Start 50: Pdb2gmx1Test @@ -19949,7 +19980,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (146 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20032,7 +20063,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (126 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20111,7 +20142,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (112 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20192,7 +20223,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (111 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20275,7 +20306,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (348 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20358,7 +20389,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (140 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20444,7 +20475,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (139 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20526,7 +20557,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (149 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20610,7 +20641,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (140 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20696,7 +20727,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (363 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20776,7 +20807,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (124 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20859,7 +20890,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (142 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -20938,7 +20969,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (126 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21019,7 +21050,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (125 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21102,7 +21133,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (296 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21185,7 +21216,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (122 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21271,7 +21302,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (117 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21353,7 +21384,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (120 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21437,7 +21468,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (113 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21523,7 +21554,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (300 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21603,7 +21634,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (157 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21686,7 +21717,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (145 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21765,7 +21796,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (128 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21846,7 +21877,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (112 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -21929,7 +21960,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (312 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22012,7 +22043,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (139 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22098,7 +22129,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (170 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22180,7 +22211,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (187 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22264,7 +22295,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (202 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -22350,13 +22381,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (454 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (5385 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (48 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (678 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (5385 ms total) +50: [==========] 30 tests from 1 test suite ran. (678 ms total) 50: [ PASSED ] 30 tests. -50/87 Test #50: Pdb2gmx1Test .............................. Passed 5.46 sec +50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.69 sec test 51 Start 51: Pdb2gmx2Test @@ -22581,7 +22612,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (135 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -22800,7 +22831,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (128 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23015,7 +23046,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (133 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23232,7 +23263,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (62 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23451,7 +23482,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (348 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23670,7 +23701,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (229 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -23892,7 +23923,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (255 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24110,7 +24141,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (217 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24330,7 +24361,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (544 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24552,7 +24583,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (382 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24768,7 +24799,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (205 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -24987,7 +25018,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (231 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25202,7 +25233,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (208 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25419,7 +25450,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (200 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25638,7 +25669,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (348 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (35 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -25857,7 +25888,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (192 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26079,7 +26110,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (182 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26297,7 +26328,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (162 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26517,7 +26548,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (159 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -26739,8 +26770,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (266 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (4615 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (465 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -26968,7 +26999,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (194 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27197,7 +27228,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (177 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27422,7 +27453,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (188 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27649,7 +27680,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (98 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (26 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -27878,7 +27909,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (102 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (40 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28107,7 +28138,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (70 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28339,7 +28370,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (79 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28567,7 +28598,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (62 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -28797,7 +28828,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (76 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29029,7 +29060,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (108 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29255,7 +29286,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (68 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29484,7 +29515,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (66 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29709,7 +29740,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (61 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -29936,7 +29967,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (58 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30165,7 +30196,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (97 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30394,7 +30425,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (59 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30626,7 +30657,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (72 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -30854,7 +30885,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (63 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31084,7 +31115,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (71 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -31316,13 +31347,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (127 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (1908 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (146 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (637 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (6523 ms total) +51: [==========] 40 tests from 2 test suites ran. (1103 ms total) 51: [ PASSED ] 40 tests. -51/87 Test #51: Pdb2gmx2Test .............................. Passed 6.58 sec +51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.12 sec test 52 Start 52: Pdb2gmx3Test @@ -31422,7 +31453,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (457 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (278 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31516,7 +31547,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (147 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31698,7 +31729,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (440 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31792,7 +31823,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (559 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31886,7 +31917,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (264 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -31983,7 +32014,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (233 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -32076,7 +32107,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (226 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -32171,7 +32202,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (658 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -32268,8 +32299,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (957 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (4097 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (57 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (675 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -32347,8 +32378,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (136 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (137 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (10 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (10 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -32448,7 +32479,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (624 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32549,7 +32580,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (198 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32646,7 +32677,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (211 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32745,7 +32776,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (219 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32846,7 +32877,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (899 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (47 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -32933,7 +32964,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (100 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (10 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33034,7 +33065,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (152 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33138,7 +33169,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (163 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33238,7 +33269,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (210 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33340,7 +33371,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (63 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33444,7 +33475,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (148 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33534,8 +33565,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (34 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (3051 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (11 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (290 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -33649,7 +33680,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (85 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (20 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33843,7 +33874,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (109 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (18 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -33955,7 +33986,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (88 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34149,7 +34180,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (76 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34267,7 +34298,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (59 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34505,7 +34536,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (60 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (19 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34611,7 +34642,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (68 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -34762,8 +34793,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (53 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (604 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (17 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (155 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -34907,7 +34938,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (52 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35049,7 +35080,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (86 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35191,7 +35222,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (70 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35333,8 +35364,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (70 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (279 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (13 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (54 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -35591,7 +35622,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (910 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (168 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35678,7 +35709,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (897 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (44 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35858,7 +35889,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (2074 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (252 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -35945,13 +35976,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (386 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (4270 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (44 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (510 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (12440 ms total) +52: [==========] 39 tests from 6 test suites ran. (1697 ms total) 52: [ PASSED ] 39 tests. -52/87 Test #52: Pdb2gmx3Test .............................. Passed 12.52 sec +52/87 Test #52: Pdb2gmx3Test .............................. Passed 1.71 sec test 53 Start 53: CorrelationsTest @@ -35962,49 +35993,49 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (181 ms) +53: [ OK ] AutocorrTest.EacNormal (38 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (79 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (22 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (155 ms) +53: [ OK ] AutocorrTest.EacCos (44 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (255 ms) +53: [ OK ] AutocorrTest.EacVector (67 ms) 53: [ RUN ] AutocorrTest.EacRcross -53: [ OK ] AutocorrTest.EacRcross (5 ms) +53: [ OK ] AutocorrTest.EacRcross (1 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (259 ms) +53: [ OK ] AutocorrTest.EacP0 (64 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (270 ms) +53: [ OK ] AutocorrTest.EacP1 (64 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (523 ms) +53: [ OK ] AutocorrTest.EacP2 (125 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (27 ms) +53: [ OK ] AutocorrTest.EacP3 (2 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (259 ms) -53: [----------] 10 tests from AutocorrTest (2021 ms total) +53: [ OK ] AutocorrTest.EacP4 (62 ms) +53: [----------] 10 tests from AutocorrTest (495 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 -53: [ OK ] ExpfitTest.EffnEXP1 (7 ms) +53: [ OK ] ExpfitTest.EffnEXP1 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXP2 -53: [ OK ] ExpfitTest.EffnEXP2 (8 ms) +53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (22 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (23 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (51 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (8 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (23 ms) +53: [ OK ] ExpfitTest.EffnERF (1 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (19 ms) +53: [ OK ] ExpfitTest.EffnERREST (1 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (31 ms) +53: [ OK ] ExpfitTest.EffnVAC (3 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (66 ms) -53: [----------] 10 tests from ExpfitTest (265 ms total) +53: [ OK ] ExpfitTest.EffnPRES (7 ms) +53: [----------] 10 tests from ExpfitTest (27 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -36012,9 +36043,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (2339 ms total) +53: [==========] 21 tests from 3 test suites ran. (526 ms total) 53: [ PASSED ] 21 tests. -53/87 Test #53: CorrelationsTest .......................... Passed 2.42 sec +53/87 Test #53: CorrelationsTest .......................... Passed 0.54 sec test 54 Start 54: AnalysisDataUnitTests @@ -36034,7 +36065,7 @@ 54: 54: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData 54: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (4 ms) +54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly @@ -36049,7 +36080,7 @@ 54: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/0 (7 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -36057,7 +36088,7 @@ 54: [ RUN ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/1.CallsParallelModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly -54: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (4 ms) +54: [ OK ] AnalysisDataCommonTest/1.CallsMixedModulesCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames @@ -36068,7 +36099,7 @@ 54: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/1 (7 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -36078,7 +36109,7 @@ 54: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 54: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (4 ms) +54: [ OK ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames 54: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.FullStorageWorks @@ -36087,7 +36118,7 @@ 54: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/2 (7 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -36097,16 +36128,16 @@ 54: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly 54: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (4 ms) +54: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames -54: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) +54: [ OK ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.FullStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.FullStorageWorks (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (7 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -36121,25 +36152,25 @@ 54: 54: [----------] 6 tests from AverageModuleTest 54: [ RUN ] AverageModuleTest.BasicTest -54: [ OK ] AverageModuleTest.BasicTest (6 ms) +54: [ OK ] AverageModuleTest.BasicTest (0 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipointData 54: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipleDataSets -54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (7 ms) +54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 54: [ RUN ] AverageModuleTest.HandlesDataSetAveraging -54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (1 ms) +54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeXAxis -54: [ OK ] AverageModuleTest.CanCustomizeXAxis (5 ms) +54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis -54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (1 ms) -54: [----------] 6 tests from AverageModuleTest (23 ms total) +54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) +54: [----------] 6 tests from AverageModuleTest (2 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest -54: [ OK ] FrameAverageModuleTest.BasicTest (3 ms) +54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets -54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (2 ms) -54: [----------] 2 tests from FrameAverageModuleTest (5 ms total) +54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) +54: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -36160,28 +36191,28 @@ 54: 54: [----------] 2 tests from SimpleHistogramModuleTest 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (9 ms) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (10 ms total) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +54: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (7 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) +54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (8 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (18 ms total) +54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) +54: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly -54: [ OK ] BinAverageModuleTest.ComputesCorrectly (1 ms) +54: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll -54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (6 ms) +54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 54: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets -54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (7 ms) -54: [----------] 3 tests from BinAverageModuleTest (15 ms total) +54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) +54: [----------] 3 tests from BinAverageModuleTest (1 ms total) 54: 54: [----------] 4 tests from AbstractAverageHistogramTest 54: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -36189,24 +36220,24 @@ 54: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 54: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (2 ms) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (2 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (7 ms total) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) +54: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest -54: [ OK ] LifetimeModuleTest.BasicTest (8 ms) +54: [ OK ] LifetimeModuleTest.BasicTest (0 ms) 54: [ RUN ] LifetimeModuleTest.CumulativeTest -54: [ OK ] LifetimeModuleTest.CumulativeTest (7 ms) +54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from LifetimeModuleTest (17 ms total) +54: [----------] 3 tests from LifetimeModuleTest (0 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (130 ms total) +54: [==========] 69 tests from 14 test suites ran. (14 ms total) 54: [ PASSED ] 69 tests. -54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.19 sec +54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.03 sec test 55 Start 55: CoordinateIOTests @@ -36227,8 +36258,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (23 ms) -55: [----------] 1 test from OutputSelectorDeathTest (23 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +55: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -36242,7 +36273,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (2 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36254,7 +36285,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (12 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36266,7 +36297,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (3 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36288,10 +36319,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (12 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (31 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (5 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -36340,7 +36371,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) +55: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 55: [ RUN ] SetAtomsTest.AddsNewAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36352,7 +36383,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) +55: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 55: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36364,7 +36395,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (10 ms) +55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 55: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36376,7 +36407,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) +55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 55: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36388,8 +36419,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) -55: [----------] 5 tests from SetAtomsTest (21 ms total) +55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) +55: [----------] 5 tests from SetAtomsTest (5 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -36422,7 +36453,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (10 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36434,7 +36465,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (2 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36446,7 +36477,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (2 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36458,7 +36489,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (7 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36470,7 +36501,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (6 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36482,8 +36513,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (6 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (37 ms total) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -36497,7 +36528,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36509,7 +36540,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (6 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36521,8 +36552,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (6 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (16 ms total) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -36555,7 +36586,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (9 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36577,7 +36608,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (14 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36599,7 +36630,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (14 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36621,8 +36652,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (10 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (49 ms total) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -36636,7 +36667,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (6 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36648,7 +36679,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (6 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36660,8 +36691,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (6 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (20 ms total) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -36684,7 +36715,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (2 ms) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36696,8 +36727,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (7 ms) -55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (9 ms total) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -36722,7 +36753,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (8 ms) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36734,8 +36765,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (2 ms) -55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (11 ms total) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -36760,7 +36791,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (14 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36772,7 +36803,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36784,7 +36815,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (2 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -36796,13 +36827,13 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (19 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (39 ms total) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (265 ms total) +55: [==========] 67 tests from 20 test suites ran. (45 ms total) 55: [ PASSED ] 67 tests. -55/87 Test #55: CoordinateIOTests ......................... Passed 0.34 sec +55/87 Test #55: CoordinateIOTests ......................... Passed 0.05 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -36824,7 +36855,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (14 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -36837,7 +36868,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesDihedrals (8 ms) +56: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 56: Analyzed topology coordinates 56: @@ -36850,7 +36881,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (9 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 56: Analyzed topology coordinates 56: @@ -36863,7 +36894,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (10 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 56: Analyzed topology coordinates 56: @@ -36876,7 +36907,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (8 ms) +56: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 56: Analyzed topology coordinates 56: @@ -36889,7 +36920,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (2 ms) +56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 56: Reading frames from gro file 'Test system for different angles', 33 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -36904,7 +36935,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (11 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -36917,7 +36948,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesMultipleAngles (10 ms) +56: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 56: [ RUN ] AngleModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -36930,7 +36961,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesDynamicSelections (3 ms) +56: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 56: Analyzed topology coordinates 56: @@ -36943,7 +36974,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (10 ms) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 56: Analyzed topology coordinates 56: @@ -36956,8 +36987,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (9 ms) -56: [----------] 11 tests from AngleModuleTest (98 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) +56: [----------] 11 tests from AngleModuleTest (13 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -36968,7 +36999,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 2, cmax: 4, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (19 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 56: [ RUN ] ClustsizeTest.NoMolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 56: There is one group in the index @@ -36977,7 +37008,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (8 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -36986,7 +37017,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (11 ms) +56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -36995,7 +37026,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (11 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -37004,12 +37035,12 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolCSize (12 ms) -56: [----------] 5 tests from ClustsizeTest (63 ms total) +56: 50%100%[ OK ] ClustsizeTest.MolCSize (1 ms) +56: [----------] 5 tests from ClustsizeTest (7 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (7 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -37024,7 +37055,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (15 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 56: Reading frames from gro file 'Test system', 8 atoms. 56: Reading frame 0 time 0.000 @@ -37037,10 +37068,10 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (25 ms total) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (2 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -37048,28 +37079,28 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (28 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (19 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (4 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (11 ms) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (0 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (8 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (67 ms total) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +56: [----------] 4 tests from ConvertTrjModuleTest (11 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -37088,7 +37119,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (3 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -37109,7 +37140,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (12 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -37126,7 +37157,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (7 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -37143,7 +37174,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (25 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -37160,7 +37191,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (24 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -37177,8 +37208,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (22 ms) -56: [----------] 6 tests from DistanceModuleTest (98 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) +56: [----------] 6 tests from DistanceModuleTest (14 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -37186,13 +37217,13 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (19 ms) +56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 56: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (10 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (30 ms total) +56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (1 ms) +56: [----------] 2 tests from ExtractClusterModuleTest (2 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -37258,7 +37289,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (179 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (45 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -37312,8 +37343,8 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (178 ms) -56: [----------] 2 tests from FreeVolumeModuleTest (358 ms total) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (45 ms) +56: [----------] 2 tests from FreeVolumeModuleTest (91 ms total) 56: 56: [----------] 11 tests from MsdModuleTest 56: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -37329,7 +37360,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (23 ms) +56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 56: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37343,7 +37374,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (4 ms) +56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37357,7 +37388,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (7 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -37371,7 +37402,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (4 ms) +56: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 56: [ RUN ] MsdModuleTest.roundingFail 56: Reading frame 0 time 0.000 Reading frame 1 time 0.001 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -37383,7 +37414,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.roundingFail (12 ms) +56: [ OK ] MsdModuleTest.roundingFail (0 ms) 56: [ RUN ] MsdModuleTest.multipleGroupsWork 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -37423,7 +37454,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -285761665 +56: Setting the LD random seed to -61383201 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37450,7 +37481,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (96 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (15 ms) 56: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: @@ -37489,7 +37520,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -806710807 +56: Setting the LD random seed to -553910561 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37516,7 +37547,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartGreaterThanDt (72 ms) +56: [ OK ] MsdModuleTest.trestartGreaterThanDt (14 ms) 56: [ RUN ] MsdModuleTest.molTest 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -37554,7 +37585,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -72122507 +56: Setting the LD random seed to -1302663689 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37581,7 +37612,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.molTest (80 ms) +56: [ OK ] MsdModuleTest.molTest (14 ms) 56: [ RUN ] MsdModuleTest.beginFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -37621,7 +37652,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 1719664127 +56: Setting the LD random seed to -136368129 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37648,7 +37679,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.beginFit (92 ms) +56: [ OK ] MsdModuleTest.beginFit (14 ms) 56: [ RUN ] MsdModuleTest.endFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -37688,7 +37719,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -337642049 +56: Setting the LD random seed to -694182977 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37715,7 +37746,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.endFit (48 ms) +56: [ OK ] MsdModuleTest.endFit (13 ms) 56: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -37758,7 +37789,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 2045165439 +56: Setting the LD random seed to 268394485 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -37785,8 +37816,8 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (33 ms) -56: [----------] 11 tests from MsdModuleTest (476 ms total) +56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (14 ms) +56: [----------] 11 tests from MsdModuleTest (93 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -37801,7 +37832,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (2 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 56: Analyzed topology coordinates 56: @@ -37814,7 +37845,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (2 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37827,7 +37858,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (5 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 56: Analyzed topology coordinates 56: @@ -37840,7 +37871,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (2 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37853,7 +37884,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (3 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37866,7 +37897,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -37892,7 +37923,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (2 ms) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 56: Analyzed topology coordinates 56: @@ -37905,8 +37936,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (3 ms) -56: [----------] 9 tests from PairDistanceModuleTest (28 ms total) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) +56: [----------] 9 tests from PairDistanceModuleTest (10 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -37921,12 +37952,12 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.BasicTest (50 ms) +56: [ OK ] RdfModuleTest.BasicTest (12 ms) 56: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (54 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -37939,7 +37970,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (71 ms) +56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) 56: [ RUN ] RdfModuleTest.CalculatesSurf 56: Analyzed topology coordinates 56: @@ -37952,7 +37983,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesSurf (40 ms) +56: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) 56: [ RUN ] RdfModuleTest.CalculatesXY 56: Analyzed topology coordinates 56: @@ -37965,8 +37996,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesXY (67 ms) -56: [----------] 5 tests from RdfModuleTest (284 ms total) +56: [ OK ] RdfModuleTest.CalculatesXY (13 ms) +56: [----------] 5 tests from RdfModuleTest (52 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -38011,7 +38042,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (40 ms) +56: [ OK ] SasaModuleTest.BasicTest (5 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38054,7 +38085,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (25 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (3 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38097,7 +38128,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (30 ms) +56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38140,7 +38171,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (32 ms) +56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (3 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -38183,8 +38214,8 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (34 ms) -56: [----------] 5 tests from SasaModuleTest (182 ms total) +56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (3 ms) +56: [----------] 5 tests from SasaModuleTest (19 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -38201,7 +38232,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.BasicTest (27 ms) +56: [ OK ] SelectModuleTest.BasicTest (2 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38216,7 +38247,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (12 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38231,7 +38262,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (19 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) 56: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38246,7 +38277,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (12 ms) +56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 56: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38261,7 +38292,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (15 ms) +56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) 56: [ RUN ] SelectModuleTest.NormalizesSizes 56: Analyzed topology coordinates 56: @@ -38274,7 +38305,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.NormalizesSizes (23 ms) +56: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 56: [ RUN ] SelectModuleTest.WritesResidueNumbers 56: Analyzed topology coordinates 56: @@ -38287,7 +38318,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueNumbers (3 ms) +56: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 56: [ RUN ] SelectModuleTest.WritesResidueIndices 56: Analyzed topology coordinates 56: @@ -38300,31 +38331,31 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueIndices (8 ms) -56: [----------] 8 tests from SelectModuleTest (125 ms total) +56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +56: [----------] 8 tests from SelectModuleTest (11 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 56: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (9 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints12 -56: [ OK ] SurfaceAreaTest.SurfacePoints12 (7 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints32 -56: [ OK ] SurfaceAreaTest.SurfacePoints32 (6 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints42 -56: [ OK ] SurfaceAreaTest.SurfacePoints42 (5 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints122 -56: [ OK ] SurfaceAreaTest.SurfacePoints122 (2 ms) +56: [ OK ] SurfaceAreaTest.SurfacePoints122 (0 ms) 56: [ RUN ] SurfaceAreaTest.Computes100Points -56: [ OK ] SurfaceAreaTest.Computes100Points (4 ms) +56: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (8 ms) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (10 ms) -56: [----------] 10 tests from SurfaceAreaTest (57 ms total) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) +56: [----------] 10 tests from SurfaceAreaTest (6 ms total) 56: 56: [----------] 4 tests from TopologyInformation 56: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -38340,7 +38371,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithGroFile (10 ms) +56: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 56: [ RUN ] TopologyInformation.WorksWithPdbFile 56: 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -38352,7 +38383,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithPdbFile (11 ms) +56: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 56: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -38386,7 +38417,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -56: Setting the LD random seed to 2093906351 +56: Setting the LD random seed to -3411865 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -38398,8 +38429,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (2074 ms) -56: [----------] 4 tests from TopologyInformation (2095 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (204 ms) +56: [----------] 4 tests from TopologyInformation (206 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -38416,7 +38447,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.BasicTest (12 ms) +56: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 56: [ RUN ] TrajectoryModuleTest.PlotsXOnly 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38431,7 +38462,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (5 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38446,7 +38477,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (8 ms) +56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoForces 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -38461,8 +38492,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoForces (7 ms) -56: [----------] 4 tests from TrajectoryModuleTest (34 ms total) +56: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +56: [----------] 4 tests from TrajectoryModuleTest (5 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -38515,7 +38546,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38548,7 +38579,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38581,7 +38612,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38614,7 +38645,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38647,7 +38678,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38680,7 +38711,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38713,7 +38744,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38746,7 +38777,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38779,7 +38810,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (71 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38812,7 +38843,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (63 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38845,7 +38876,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38878,7 +38909,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (73 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38911,7 +38942,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38944,7 +38975,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -38977,7 +39008,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39010,7 +39041,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39043,7 +39074,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39076,7 +39107,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (50 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39109,7 +39140,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39142,7 +39173,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (51 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39175,7 +39206,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39208,7 +39239,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39241,7 +39272,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39274,7 +39305,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39305,7 +39336,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39336,7 +39367,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39367,7 +39398,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (58 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39398,7 +39429,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (101 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39429,7 +39460,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (110 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39460,7 +39491,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (258 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39491,7 +39522,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (266 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -39522,7 +39553,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (112 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39555,7 +39586,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39588,7 +39619,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39621,7 +39652,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39654,7 +39685,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39687,7 +39718,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39720,7 +39751,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39753,7 +39784,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -39786,7 +39817,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39817,7 +39848,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39848,7 +39879,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39879,7 +39910,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39910,7 +39941,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39941,7 +39972,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -39972,7 +40003,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -40003,7 +40034,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -40034,7 +40065,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40065,7 +40096,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40096,7 +40127,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40127,7 +40158,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40158,7 +40189,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40189,7 +40220,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40220,7 +40251,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40251,7 +40282,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -40282,7 +40313,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40315,7 +40346,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (108 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40348,7 +40379,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (108 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40381,7 +40412,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40414,7 +40445,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40447,7 +40478,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (110 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40480,7 +40511,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (108 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40513,7 +40544,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (130 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40546,7 +40577,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (148 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40579,7 +40610,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (140 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40612,7 +40643,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (121 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40645,7 +40676,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (128 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40678,7 +40709,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (130 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40711,7 +40742,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (137 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40744,7 +40775,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (140 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40777,7 +40808,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (132 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -40810,7 +40841,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (129 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40841,7 +40872,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (94 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40872,7 +40903,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (100 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40903,7 +40934,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (82 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40934,7 +40965,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (77 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40965,7 +40996,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (86 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -40996,7 +41027,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (88 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -41027,7 +41058,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -41058,7 +41089,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (88 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41091,7 +41122,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (127 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41124,7 +41155,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (126 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41157,7 +41188,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (131 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41190,7 +41221,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (135 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41223,7 +41254,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (123 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41256,7 +41287,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (118 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41289,7 +41320,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (119 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41322,7 +41353,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (134 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41355,7 +41386,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (93 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41388,7 +41419,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (113 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41421,7 +41452,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41454,7 +41485,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (107 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41487,7 +41518,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (117 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41520,7 +41551,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (108 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41553,7 +41584,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (111 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41586,7 +41617,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (111 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41619,7 +41650,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (113 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41652,7 +41683,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (52 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41685,7 +41716,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41718,7 +41749,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (114 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41751,7 +41782,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (113 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41784,7 +41815,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (113 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41817,7 +41848,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (101 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41850,7 +41881,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (102 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41883,7 +41914,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (123 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41916,7 +41947,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (107 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41949,7 +41980,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -41982,7 +42013,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42015,7 +42046,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42048,7 +42079,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (78 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42081,7 +42112,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (97 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42114,7 +42145,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42147,7 +42178,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42180,7 +42211,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42213,7 +42244,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (52 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42246,7 +42277,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (52 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42279,7 +42310,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (65 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42312,7 +42343,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42345,7 +42376,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42378,7 +42409,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (65 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42411,7 +42442,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (283 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42444,7 +42475,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (272 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42477,7 +42508,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (270 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42510,7 +42541,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (276 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42543,7 +42574,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (287 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42576,7 +42607,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (280 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42609,7 +42640,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (291 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42642,7 +42673,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (413 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42675,7 +42706,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (57 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42708,7 +42739,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42741,7 +42772,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42774,7 +42805,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (51 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42807,7 +42838,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (53 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42840,7 +42871,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42873,7 +42904,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (57 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42906,7 +42937,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (58 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42939,7 +42970,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -42972,7 +43003,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43005,7 +43036,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (67 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43038,7 +43069,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43071,7 +43102,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43104,7 +43135,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (71 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43137,7 +43168,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (76 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43170,7 +43201,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43203,7 +43234,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43236,7 +43267,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (57 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43269,7 +43300,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (63 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43302,7 +43333,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43335,7 +43366,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43368,7 +43399,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (49 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43401,7 +43432,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (63 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43434,7 +43465,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (51 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43467,7 +43498,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (107 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43500,7 +43531,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (111 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43533,7 +43564,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (82 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43566,7 +43597,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43599,7 +43630,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (133 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43632,7 +43663,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (129 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43665,7 +43696,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (109 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -43698,8 +43729,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (72 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (14272 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (18 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (2436 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -43732,7 +43763,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (92 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43763,7 +43794,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (85 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43794,7 +43825,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (86 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43825,7 +43856,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (82 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43856,7 +43887,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43887,7 +43918,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (83 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43918,7 +43949,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (85 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -43949,7 +43980,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (81 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -43980,7 +44011,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44011,7 +44042,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44042,7 +44073,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44073,7 +44104,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44104,7 +44135,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (51 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44135,7 +44166,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44166,7 +44197,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -44197,7 +44228,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44228,7 +44259,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44259,7 +44290,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (51 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44290,7 +44321,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44321,7 +44352,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (50 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44352,7 +44383,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44383,7 +44414,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44414,7 +44445,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -44445,8 +44476,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (43 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (1346 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (474 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -44481,7 +44512,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44514,7 +44545,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44547,7 +44578,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44580,7 +44611,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44613,7 +44644,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (64 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44646,7 +44677,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44679,7 +44710,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (68 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44712,7 +44743,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44745,7 +44776,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44778,7 +44809,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (81 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44811,7 +44842,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -44844,7 +44875,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (78 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44875,7 +44906,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (118 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44906,7 +44937,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (98 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44937,7 +44968,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (106 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -44968,7 +44999,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (110 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (22 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45001,7 +45032,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45034,7 +45065,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45067,7 +45098,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45100,7 +45131,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45131,7 +45162,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45162,7 +45193,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45193,7 +45224,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -45224,7 +45255,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45255,7 +45286,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45286,7 +45317,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45317,7 +45348,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -45348,7 +45379,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45381,7 +45412,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (152 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45414,7 +45445,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (188 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45447,7 +45478,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (154 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45480,7 +45511,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (144 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45513,7 +45544,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (113 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45546,7 +45577,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (119 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45579,7 +45610,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (119 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45612,7 +45643,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (108 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45643,7 +45674,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (78 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45674,7 +45705,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (83 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45705,7 +45736,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (90 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -45736,7 +45767,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45769,7 +45800,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (151 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45802,7 +45833,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (148 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45835,7 +45866,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (211 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45868,7 +45899,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (200 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45901,7 +45932,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (115 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45934,7 +45965,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (111 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -45967,7 +45998,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (106 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46000,7 +46031,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (125 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46033,7 +46064,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46066,7 +46097,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (122 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46099,7 +46130,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (112 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46132,7 +46163,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46165,7 +46196,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46198,7 +46229,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46231,7 +46262,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46264,7 +46295,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46297,7 +46328,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46330,7 +46361,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46363,7 +46394,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46396,7 +46427,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46429,7 +46460,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (175 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46462,7 +46493,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (175 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46495,7 +46526,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (173 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46528,7 +46559,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (195 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46561,7 +46592,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46594,7 +46625,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46627,7 +46658,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (53 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46660,7 +46691,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46693,7 +46724,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46726,7 +46757,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46759,7 +46790,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46792,7 +46823,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46825,7 +46856,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46858,7 +46889,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46891,7 +46922,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46924,7 +46955,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46957,7 +46988,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -46990,7 +47021,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -47023,7 +47054,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (73 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -47056,8 +47087,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (43 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (6348 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (17 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1191 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -47090,7 +47121,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (250 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47121,7 +47152,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (261 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47152,7 +47183,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (333 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -47183,7 +47214,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (312 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47214,7 +47245,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47245,7 +47276,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47276,7 +47307,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -47307,7 +47338,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (86 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47338,7 +47369,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47369,7 +47400,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47400,7 +47431,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -47431,8 +47462,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (63 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (1726 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (235 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -47440,20 +47471,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (40 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (3 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (27 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (27 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (95 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (11 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -47462,21 +47493,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (63 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (66 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (360 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (33 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -47484,22 +47515,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (219 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (32 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (180 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (31 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (121 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (1112 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (31 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (158 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -47524,7 +47555,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (21 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47554,7 +47585,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (1241 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (189 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47577,7 +47608,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (40 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -47607,16 +47638,16 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (189 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (1505 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (42 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (244 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 385 tests from 24 test suites ran. (30435 ms total) +56: [==========] 385 tests from 24 test suites ran. (5303 ms total) 56: [ PASSED ] 385 tests. 56: 56: YOU HAVE 1 DISABLED TEST 56: -56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 30.52 sec +56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 5.32 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -47641,8 +47672,8 @@ 57: 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -57: [ OK ] DhdlTest.ExtractDhdl (24 ms) -57: [----------] 1 test from DhdlTest (25 ms total) +57: [ OK ] DhdlTest.ExtractDhdl (4 ms) +57: [----------] 1 test from DhdlTest (4 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -47653,8 +47684,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (27 ms) -57: [----------] 1 test from OriresTest (27 ms total) +57: [ OK ] OriresTest.ExtractOrires (5 ms) +57: [----------] 1 test from OriresTest (5 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -47685,7 +47716,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (17 ms) +57: [ OK ] EnergyTest.ExtractEnergy (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -47714,7 +47745,7 @@ 57: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Pres. DC -268.49 3 8.52175 13.2804 (bar) -57: [ OK ] EnergyTest.ExtractEnergyByNumber (7 ms) +57: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyMixed 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -47744,7 +47775,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 57: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -57: [ OK ] EnergyTest.ExtractEnergyMixed (5 ms) +57: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -47771,7 +47802,7 @@ 57: Energy Average Err.Est. RMSD Tot-Drift 57: ------------------------------------------------------------------------------- 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (7 ms) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -47799,8 +47830,8 @@ 57: ------------------------------------------------------------------------------- 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (8 ms) -57: [----------] 5 tests from EnergyTest (48 ms total) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) +57: [----------] 5 tests from EnergyTest (5 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -47826,7 +47857,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (308 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (34 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -47850,13 +47881,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (307 ms) -57: [----------] 2 tests from ViscosityTest (615 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (27 ms) +57: [----------] 2 tests from ViscosityTest (62 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (717 ms total) +57: [==========] 11 tests from 5 test suites ran. (77 ms total) 57: [ PASSED ] 11 tests. -57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.76 sec +57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.09 sec test 58 Start 58: ToolUnitTests @@ -47896,7 +47927,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -559284993 +58: Setting the LD random seed to -11356264 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -47924,7 +47955,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = -559284993 +58: ld-seed = -11356264 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -50825,21 +50856,21 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (41 ms) +58: [ OK ] DumpTest.WorksWithTpr (6 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) -58: [----------] 2 tests from DumpTest (43 ms total) +58: [----------] 2 tests from DumpTest (7 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp -58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (6 ms) +58: [ OK ] HelpwritingTest.ConvertTprWritesHelp (0 ms) 58: [ RUN ] HelpwritingTest.DumpWritesHelp -58: [ OK ] HelpwritingTest.DumpWritesHelp (7 ms) +58: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 58: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -58: [----------] 3 tests from HelpwritingTest (14 ms total) +58: [----------] 3 tests from HelpwritingTest (1 ms total) 58: 58: [----------] 7 tests from GmxMakeNdx 58: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -50869,7 +50900,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (35 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (2 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -50903,7 +50934,7 @@ 58: Merged two groups with OR: 22 10 -> 22 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (21 ms) +58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 58: [ RUN ] GmxMakeNdx.HandlesNotProtein 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -50918,7 +50949,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNotProtein (26 ms) +58: [ OK ] GmxMakeNdx.HandlesNotProtein (0 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexResult 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -50953,7 +50984,7 @@ 58: Group is empty 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (1 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -50994,7 +51025,7 @@ 58: Splitting group 1 'Water' into residues 58: 58: > -58: [ OK ] GmxMakeNdx.Splitres (15 ms) +58: [ OK ] GmxMakeNdx.Splitres (0 ms) 58: [ RUN ] GmxMakeNdx.Splitat 58: 58: Reading structure file @@ -51017,8 +51048,8 @@ 58: Splitting group 1 'Water' into atoms 58: 58: > -58: [ OK ] GmxMakeNdx.Splitat (10 ms) -58: [----------] 7 tests from GmxMakeNdx (111 ms total) +58: [ OK ] GmxMakeNdx.Splitat (0 ms) +58: [----------] 7 tests from GmxMakeNdx (6 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -51051,7 +51082,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -1176502341 +58: Setting the LD random seed to -134291585 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51069,7 +51100,7 @@ 58: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 58: [ RUN ] ReportMethodsTest.WritesCorrectInformation 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: [ OK ] ReportMethodsTest.WritesCorrectInformation (9 ms) +58: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 58: [ RUN ] ReportMethodsTest.ToolEndToEndTest 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: section: Methods @@ -51083,7 +51114,7 @@ 58: with a cut-off of 1 nm. 58: A single cut-off of 1.1 nm was used for Van der Waals interactions. 58: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -58: [----------] 4 tests from ReportMethodsTest (10 ms total) +58: [----------] 4 tests from ReportMethodsTest (1 ms total) 58: 58: [----------] 4 tests from ConvertTprTest 58: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -51122,7 +51153,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to 2144828495 +58: Setting the LD random seed to 2094735316 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51170,7 +51201,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (2222 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (209 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -51205,7 +51236,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to -11764225 +58: Setting the LD random seed to 536534495 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51235,7 +51266,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (1134 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (208 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -51271,7 +51302,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to 775781757 +58: Setting the LD random seed to 2003538429 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51300,7 +51331,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (820 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (206 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -51335,7 +51366,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to -68292617 +58: Setting the LD random seed to -805892417 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -51347,8 +51378,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (857 ms) -58: [----------] 4 tests from ConvertTprTest (5035 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (200 ms) +58: [----------] 4 tests from ConvertTprTest (825 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -51365,7 +51396,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (4 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51381,7 +51412,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51429,7 +51460,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51443,7 +51474,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (17 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51457,7 +51488,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51473,7 +51504,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51487,7 +51518,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (5 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -51536,7 +51567,7 @@ 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' 58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) -58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (37 ms total) +58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (7 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -51558,7 +51589,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (9 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -51603,7 +51634,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51615,7 +51646,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (14 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51628,7 +51659,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51641,7 +51672,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (13 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -51654,7 +51685,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -51696,7 +51727,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (13 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -51750,7 +51781,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (5 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -51765,7 +51796,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -51806,7 +51837,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (10 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -51820,7 +51851,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -51901,13 +51932,13 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (17 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (101 ms total) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) +58: [----------] 30 tests from Works/TrjconvDumpTest (15 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 62 tests from 7 test suites ran. (10075 ms total) +58: [==========] 62 tests from 7 test suites ran. (1278 ms total) 58: [ PASSED ] 62 tests. -58/87 Test #58: ToolUnitTests ............................. Passed 10.14 sec +58/87 Test #58: ToolUnitTests ............................. Passed 1.29 sec test 59 Start 59: FileIOTests @@ -51934,10 +51965,10 @@ 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (5 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -59: [----------] 2 tests from FileMD5Test (5 ms total) +59: [----------] 2 tests from FileMD5Test (1 ms total) 59: 59: [----------] 4 tests from FileTypeTest 59: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -51967,8 +51998,8 @@ 59: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (16 ms) -59: [----------] 4 tests from MrcDensityMap (17 ms total) +59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +59: [----------] 4 tests from MrcDensityMap (0 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -52074,14 +52105,14 @@ 59: 59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 -59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (9 ms) +59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (10 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -52804,23 +52835,23 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (23 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (1 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (9 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (3 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (6 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (19 ms total) +59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (0 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (80 ms total) +59: [==========] 413 tests from 15 test suites ran. (6 ms total) 59: [ PASSED ] 413 tests. -59/87 Test #59: FileIOTests ............................... Passed 0.21 sec +59/87 Test #59: FileIOTests ............................... Passed 0.02 sec test 60 Start 60: SelectionUnitTests @@ -52836,19 +52867,19 @@ 60: 60: [----------] 15 tests from IndexBlockTest 60: [ RUN ] IndexBlockTest.CreatesUnknownBlock -60: [ OK ] IndexBlockTest.CreatesUnknownBlock (3 ms) +60: [ OK ] IndexBlockTest.CreatesUnknownBlock (0 ms) 60: [ RUN ] IndexBlockTest.CreatesAtomBlock -60: [ OK ] IndexBlockTest.CreatesAtomBlock (12 ms) +60: [ OK ] IndexBlockTest.CreatesAtomBlock (0 ms) 60: [ RUN ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology -60: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (7 ms) +60: [ OK ] IndexBlockTest.CreatesResidueBlocksForSimpleTopology (0 ms) 60: [ RUN ] IndexBlockTest.CreatesResidueBlocksForComplexTopology -60: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (1 ms) +60: [ OK ] IndexBlockTest.CreatesResidueBlocksForComplexTopology (0 ms) 60: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology 60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForSimpleTopology (0 ms) 60: [ RUN ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology -60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (5 ms) +60: [ OK ] IndexBlockTest.CreatesMoleculeBlocksForComplexTopology (0 ms) 60: [ RUN ] IndexBlockTest.CreatesSingleBlock -60: [ OK ] IndexBlockTest.CreatesSingleBlock (3 ms) +60: [ OK ] IndexBlockTest.CreatesSingleBlock (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForFullBlocksPositive 60: [ OK ] IndexBlockTest.ChecksGroupForFullBlocksPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksOutOfOrderGroupForFullBlocksPositive @@ -52865,32 +52896,32 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (36 ms total) +60: [----------] 15 tests from IndexBlockTest (1 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock -60: [ OK ] IndexMapTest.InitializesAtomBlock (7 ms) +60: [ OK ] IndexMapTest.InitializesAtomBlock (0 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupAtom -60: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (3 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupAtom (0 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupSingle -60: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (3 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupSingle (0 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupResidue -60: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (4 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupResidue (0 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupMolecule -60: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (3 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupMolecule (0 ms) 60: [ RUN ] IndexMapTest.InitializesOrgIdGroupAll -60: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (3 ms) +60: [ OK ] IndexMapTest.InitializesOrgIdGroupAll (0 ms) 60: [ RUN ] IndexMapTest.InitializesMoleculeBlock -60: [ OK ] IndexMapTest.InitializesMoleculeBlock (3 ms) +60: [ OK ] IndexMapTest.InitializesMoleculeBlock (0 ms) 60: [ RUN ] IndexMapTest.MapsSingleBlock -60: [ OK ] IndexMapTest.MapsSingleBlock (3 ms) +60: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocks -60: [ OK ] IndexMapTest.MapsResidueBlocks (4 ms) +60: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests -60: [ OK ] IndexMapTest.HandlesMultipleRequests (6 ms) -60: [----------] 11 tests from IndexMapTest (46 ms total) +60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) +60: [----------] 11 tests from IndexMapTest (1 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -52903,23 +52934,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (29 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (33 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox -60: [ OK ] NeighborhoodSearchTest.GridSearchBox (2 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (30 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (8 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (9 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (6 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (106 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (23 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -52929,57 +52960,57 @@ 60: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 60: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (8 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (238 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (60 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions -60: [ OK ] PositionCalculationTest.ComputesAtomPositions (6 ms) +60: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -60: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (7 ms) +60: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions -60: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (7 ms) +60: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions -60: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (7 ms) +60: [ OK ] PositionCalculationTest.ComputesResidueCOMPositions (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesGroupCOGPositions -60: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (7 ms) +60: [ OK ] PositionCalculationTest.ComputesGroupCOGPositions (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesGroupCOMPositions -60: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (7 ms) +60: [ OK ] PositionCalculationTest.ComputesGroupCOMPositions (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole -60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (7 ms) +60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax -60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (7 ms) +60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionMask -60: [ OK ] PositionCalculationTest.ComputesPositionMask (8 ms) +60: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms -60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (7 ms) +60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 -60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (7 ms) +60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations -60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (3 ms) +60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations -60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (7 ms) -60: [----------] 13 tests from PositionCalculationTest (98 ms total) +60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) +60: [----------] 13 tests from PositionCalculationTest (2 ms total) 60: 60: [----------] 33 tests from SelectionCollectionTest 60: [ RUN ] SelectionCollectionTest.HandlesNoSelections 60: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType -60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (7 ms) +60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests 60: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry 60: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 60: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile -60: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (1 ms) +60: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 60: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions -60: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (4 ms) +60: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue -60: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (7 ms) +60: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 60: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 @@ -52987,7 +53018,7 @@ 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 -60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (7 ms) +60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser2 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed1 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 @@ -53021,7 +53052,7 @@ 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 -60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (4 ms) +60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 60: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 60: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 60: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection @@ -53030,112 +53061,112 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (45 ms total) +60: [----------] 33 tests from SelectionCollectionTest (7 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (6 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 60: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (7 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (8 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups -60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (4 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections -60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (7 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesStatusWithExistingSelections (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (7 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputStatus (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (11 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInputStatus (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus -60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (7 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline -60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (7 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections -60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (8 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine -60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (8 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively -60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (2 ms) -60: [----------] 14 tests from SelectionCollectionInteractiveTest (89 ms total) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) +60: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 60: 60: [----------] 70 tests from SelectionCollectionDataTest 60: [ RUN ] SelectionCollectionDataTest.HandlesAllNone -60: [ OK ] SelectionCollectionDataTest.HandlesAllNone (5 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAllNone (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr -60: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResnr -60: [ OK ] SelectionCollectionDataTest.HandlesResnr (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (5 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex -60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (6 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesChain -60: [ OK ] SelectionCollectionDataTest.HandlesChain (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMass -60: [ OK ] SelectionCollectionDataTest.HandlesMass (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCharge -60: [ OK ] SelectionCollectionDataTest.HandlesCharge (5 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (6 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBeta -60: [ OK ] SelectionCollectionDataTest.HandlesBeta (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResname -60: [ OK ] SelectionCollectionDataTest.HandlesResname (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue 60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (5 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (6 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (18 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (10 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (11 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (7 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (6 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames -60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers 60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions @@ -53143,68 +53174,68 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (6 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode -60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching -60: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching -60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame -60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods 60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions -60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (6 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (6 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (8 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables 60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables -60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (5 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups 60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (9 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (8 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (7 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (8 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (418 ms total) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) +60: [----------] 70 tests from SelectionCollectionDataTest (35 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -53236,12 +53267,12 @@ 60: [ RUN ] SelectionOptionTest.HandlesDelayedRequiredSelection 60: [ OK ] SelectionOptionTest.HandlesDelayedRequiredSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections -60: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (4 ms) +60: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection 60: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 60: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -60: [----------] 17 tests from SelectionOptionTest (10 ms total) +60: [----------] 17 tests from SelectionOptionTest (2 ms total) 60: 60: [----------] 9 tests from SelectionFileOptionTest 60: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -53261,13 +53292,13 @@ 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 60: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles -60: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (4 ms) -60: [----------] 9 tests from SelectionFileOptionTest (7 ms total) +60: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) +60: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (992 ms total) +60: [==========] 201 tests from 11 test suites ran. (116 ms total) 60: [ PASSED ] 201 tests. -60/87 Test #60: SelectionUnitTests ........................ Passed 1.07 sec +60/87 Test #60: SelectionUnitTests ........................ Passed 0.13 sec test 61 Start 61: MdrunOutputTests @@ -53278,8 +53309,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (211 ms) -61: [----------] 1 test from MdrunTest (211 ms total) +61: [ OK ] MdrunTest.WritesHelp (21 ms) +61: [----------] 1 test from MdrunTest (21 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -53299,7 +53330,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53312,7 +53343,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -273812628 +61: Setting the LD random seed to -67193125 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53333,9 +53364,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.088 0.044 199.4 +61: Time: 0.022 0.011 199.2 61: (ns/day) (hour/ns) -61: Performance: 3.915 6.130 +61: Performance: 15.402 1.558 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53350,7 +53381,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (113 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (16 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -53368,7 +53399,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53381,7 +53412,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 2143797247 +61: Setting the LD random seed to 1006288895 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53402,9 +53433,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.110 0.055 199.5 +61: Time: 0.013 0.007 199.1 61: (ns/day) (hour/ns) -61: Performance: 3.125 7.679 +61: Performance: 26.576 0.903 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53419,7 +53450,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (75 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (10 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -53437,7 +53468,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53450,7 +53481,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1730674691 +61: Setting the LD random seed to 2147352319 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -53471,9 +53502,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.062 0.031 199.4 +61: Time: 0.012 0.006 199.1 61: (ns/day) (hour/ns) -61: Performance: 5.593 4.291 +61: Performance: 27.802 0.863 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -53488,8 +53519,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (58 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (247 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (9 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (36 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -53511,7 +53542,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53541,10 +53572,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.090 0.045 199.4 +61: Time: 0.013 0.007 199.1 61: (ns/day) (hour/ns) -61: Performance: 32.560 0.737 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (53 ms) +61: Performance: 221.883 0.108 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (10 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -53564,7 +53595,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -53594,11 +53625,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.064 0.032 199.6 +61: Time: 0.014 0.007 199.1 61: (ns/day) (hour/ns) -61: Performance: 45.632 0.526 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (87 ms) -61: [----------] 2 tests from Argon12/OutputFiles (141 ms total) +61: Performance: 207.204 0.116 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (10 ms) +61: [----------] 2 tests from Argon12/OutputFiles (21 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -53611,7 +53642,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53625,7 +53656,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -1159807498 +61: Setting the LD random seed to -289973265 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53646,10 +53677,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.086 0.043 199.7 +61: Time: 0.018 0.009 199.3 61: (ns/day) (hour/ns) -61: Performance: 14.032 1.710 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (95 ms) +61: Performance: 67.678 0.355 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (13 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53660,7 +53691,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53674,7 +53705,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -8388674 +61: Setting the LD random seed to -134729990 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53695,10 +53726,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.097 0.048 199.6 +61: Time: 0.015 0.007 199.1 61: (ns/day) (hour/ns) -61: Performance: 12.499 1.920 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (127 ms) +61: Performance: 81.185 0.296 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (12 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53709,7 +53740,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53723,7 +53754,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 904224399 +61: Setting the LD random seed to -1611139169 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53744,11 +53775,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.106 0.053 199.6 +61: Time: 0.011 0.005 198.8 61: (ns/day) (hour/ns) -61: Performance: 11.424 2.101 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (108 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (330 ms total) +61: Performance: 110.943 0.216 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (10 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (36 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -53761,7 +53792,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53775,7 +53806,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -319423499 +61: Setting the LD random seed to -1074790401 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53796,10 +53827,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.073 0.036 199.5 +61: Time: 0.008 0.004 198.4 61: (ns/day) (hour/ns) -61: Performance: 7.129 3.367 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (82 ms) +61: Performance: 64.246 0.374 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (8 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -53818,7 +53849,7 @@ 61: There was 1 NOTE 61: 61: There was 1 WARNING -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53832,7 +53863,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -134792503 +61: Setting the LD random seed to -35776006 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53853,10 +53884,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.151 0.076 199.7 +61: Time: 0.010 0.005 198.7 61: (ns/day) (hour/ns) -61: Performance: 3.424 7.009 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (139 ms) +61: Performance: 49.220 0.488 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (10 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -53867,7 +53898,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 61: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 61: @@ -53881,7 +53912,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -561647658 +61: Setting the LD random seed to -2113537 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -53902,16 +53933,16 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.165 0.082 199.6 +61: Time: 0.011 0.006 198.8 61: (ns/day) (hour/ns) -61: Performance: 3.142 7.638 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (135 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (357 ms total) +61: Performance: 44.880 0.535 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (10 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (29 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (2204 ms total) +61: [==========] 12 tests from 5 test suites ran. (214 ms total) 61: [ PASSED ] 12 tests. -61/87 Test #61: MdrunOutputTests .......................... Passed 2.27 sec +61/87 Test #61: MdrunOutputTests .......................... Passed 0.23 sec test 62 Start 62: MdrunModulesTests @@ -53924,7 +53955,7 @@ 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -53949,18 +53980,18 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -538878465 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -675414076 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (32 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (4 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -53985,22 +54016,22 @@ 62: Maximum force = 7.3954834e+03 on atom 2 62: Norm of force = 2.7825089e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -306185121 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -275261745 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (27 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (3 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (36 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (4 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Overriding nsteps with value passed on the command line: 4 steps 62: @@ -54027,22 +54058,22 @@ 62: Maximum force = 7.4724790e+03 on atom 2 62: Norm of force = 2.7758003e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -301990541 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1343234345 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (23 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (4 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (39 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (3 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -54067,18 +54098,18 @@ 62: Maximum force = 4.5099883e+03 on atom 3 62: Norm of force = 1.6816849e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -352845825 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1493831745 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (20 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (4 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -54103,23 +54134,23 @@ 62: Maximum force = 6.7827656e+03 on atom 2 62: Norm of force = 1.9608866e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -268853830 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -558894113 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (43 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -1207960065 +62: Setting the LD random seed to -270140508 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (32 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (4 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -54134,7 +54165,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54147,7 +54178,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -303371268 +62: Setting the LD random seed to 1591638493 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -54166,10 +54197,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.042 0.021 199.4 +62: Time: 0.013 0.007 198.7 62: (ns/day) (hour/ns) -62: Performance: 12.191 1.969 -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Performance: 38.177 0.629 +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 62: Can not increase nstlist because an NVE ensemble is used @@ -54188,12 +54219,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.055 0.028 199.2 +62: Time: 0.008 0.004 197.9 62: (ns/day) (hour/ns) -62: Performance: 15.624 1.536 +62: Performance: 101.932 0.235 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (107 ms) -62: [----------] 9 tests from DensityFittingTest (365 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (16 ms) +62: [----------] 9 tests from DensityFittingTest (50 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -54218,7 +54249,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54234,15 +54265,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 19 % of the run time was spent in pair search, +62: NOTE: 16 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 182.9 +62: Time: 0.000 0.000 185.2 62: (ns/day) (hour/ns) -62: Performance: 210.202 0.114 +62: Performance: 514.025 0.047 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -51522049 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 972931070 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54251,7 +54282,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (26 ms) +62: [ OK ] MimicTest.OneQuantumMol (3 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -54274,7 +54305,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54290,15 +54321,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 23 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 193.6 +62: Time: 0.000 0.000 184.6 62: (ns/day) (hour/ns) -62: Performance: 226.634 0.106 +62: Performance: 536.077 0.045 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -268437510 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1074791194 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54307,7 +54338,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (22 ms) +62: [ OK ] MimicTest.AllQuantumMol (3 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -54330,7 +54361,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54346,15 +54377,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 23 % of the run time was spent in pair search, +62: NOTE: 14 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.000 186.7 +62: Time: 0.000 0.000 185.3 62: (ns/day) (hour/ns) -62: Performance: 200.992 0.119 +62: Performance: 502.618 0.048 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2088627986 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2144333519 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -54363,7 +54394,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (23 ms) +62: [ OK ] MimicTest.TwoQuantumMol (3 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -54386,7 +54417,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -54406,11 +54437,11 @@ 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.001 190.8 +62: Time: 0.001 0.000 191.3 62: (ns/day) (hour/ns) -62: Performance: 143.406 0.167 +62: Performance: 303.762 0.079 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -344993793 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -105923209 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -54427,8 +54458,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (65 ms) -62: [----------] 4 tests from MimicTest (138 ms total) +62: [ OK ] MimicTest.BondCuts (9 ms) +62: [----------] 4 tests from MimicTest (20 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -54450,7 +54481,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Changing nstlist from 10 to 25, rlist from 1.071 to 1.232 62: @@ -54467,11 +54498,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 46193. +62: IMD: Listening for IMD connection on port 56523. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to 1491589118 +62: Setting the LD random seed to -1073807379 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -54491,13 +54522,11 @@ 62: 62: Writing final coordinates. 62: -62: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.082 0.041 199.5 +62: Time: 0.018 0.009 199.1 62: (ns/day) (hour/ns) -62: Performance: 12.572 1.909 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (436 ms) +62: Performance: 56.958 0.421 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (61 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -54516,7 +54545,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -54531,7 +54560,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 35997. +62: IMD: Listening for IMD connection on port 43931. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -54547,7 +54576,7 @@ 62: Potential Energy = 1.1977064e+03 62: Maximum force = 1.7794877e+04 on atom 9 62: Norm of force = 7.8732901e+03 -62: Setting the LD random seed to 2138306302 +62: Setting the LD random seed to -1101070473 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -54556,13 +54585,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (415 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (851 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (54 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (116 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (2046 ms total) +62: [==========] 15 tests from 3 test suites ran. (237 ms total) 62: [ PASSED ] 15 tests. -62/87 Test #62: MdrunModulesTests ......................... Passed 2.11 sec +62/87 Test #62: MdrunModulesTests ......................... Passed 0.25 sec test 63 Start 63: MdrunIOTests @@ -54593,7 +54622,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 1391454455 +63: Setting the LD random seed to -8923651 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54610,7 +54639,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (14 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -54638,7 +54667,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -197377 +63: Setting the LD random seed to 1702361079 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54655,7 +54684,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (16 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -54689,7 +54718,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 2045308911 +63: Setting the LD random seed to -135721113 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54706,9 +54735,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (30 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to -1179649 +63: Setting the LD random seed to -150997057 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54725,7 +54754,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (46 ms) +63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) 63: [ RUN ] GromppTest.HandlesMaxwarn 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -54749,7 +54778,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to -320864521 +63: Setting the LD random seed to -1477583209 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54766,9 +54795,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.HandlesMaxwarn (9 ms) +63: [ OK ] GromppTest.HandlesMaxwarn (2 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive -63: [ OK ] GromppTest.MaxwarnShouldBePositive (14 ms) +63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -54797,7 +54826,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1174446593 +63: Setting the LD random seed to -303563634 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54814,7 +54843,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (24 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (2 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -54840,7 +54869,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to -1433681945 +63: 2 3 2 Setting the LD random seed to 1374581723 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -54855,17 +54884,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (330 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (2 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to -86353 +63: Setting the LD random seed to 268338970 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (35 ms) -63: [----------] 9 tests from GromppTest (524 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) +63: [----------] 9 tests from GromppTest (25 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -54879,7 +54908,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -54893,7 +54922,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1109201461 +63: Setting the LD random seed to -6881477 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -54914,12 +54943,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.110 0.055 199.5 +63: Time: 0.015 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 4.706 5.100 +63: Performance: 35.240 0.681 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -54953,13 +54982,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.142 0.071 199.6 +63: Time: 0.005 0.002 197.9 63: (ns/day) (hour/ns) -63: Performance: 3.655 6.566 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (165 ms) +63: Performance: 104.797 0.229 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (16 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -54971,7 +54998,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 1, rlist from 1.032 to 1 63: @@ -54986,8 +55013,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 1: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to -1267205153 +63: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to -236519426 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55007,16 +55034,16 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 20 % of the run time was spent in pair search, +63: NOTE: 17 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.103 0.052 199.1 +63: Time: 0.017 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 168.211 0.143 +63: Performance: 1003.597 0.024 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 102 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55051,10 +55078,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.086 0.043 199.2 +63: Time: 0.005 0.002 197.7 63: (ns/day) (hour/ns) -63: Performance: 6.005 3.997 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (184 ms) +63: Performance: 108.294 0.222 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (17 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55066,7 +55093,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55080,7 +55107,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -623131426 +63: Setting the LD random seed to -650117190 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55101,12 +55128,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.073 0.037 199.2 +63: Time: 0.011 0.005 198.9 63: (ns/day) (hour/ns) -63: Performance: 7.034 3.412 +63: Performance: 48.402 0.496 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55141,12 +55168,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.077 0.039 199.3 +63: Time: 0.009 0.004 199.2 63: (ns/day) (hour/ns) -63: Performance: 6.725 3.569 +63: Performance: 59.616 0.403 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 6 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55181,12 +55208,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.054 0.027 199.0 +63: Time: 0.008 0.004 199.2 63: (ns/day) (hour/ns) -63: Performance: 9.570 2.508 +63: Performance: 62.305 0.385 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 8 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55221,10 +55248,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.026 0.013 198.6 +63: Time: 0.008 0.004 199.2 63: (ns/day) (hour/ns) -63: Performance: 19.772 1.214 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 63.126 0.380 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55239,14 +55266,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 23 % of the run time was spent in pair search, +63: NOTE: 19 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.000 172.0 +63: Time: 0.000 0.000 171.8 63: (ns/day) (hour/ns) -63: Performance: 215.964 0.111 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (275 ms) +63: Performance: 710.564 0.034 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (30 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55258,7 +55285,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55272,7 +55299,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 1425931902 +63: Setting the LD random seed to -14958850 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55293,12 +55320,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 198.2 +63: Time: 0.008 0.004 198.6 63: (ns/day) (hour/ns) -63: Performance: 16.793 1.429 +63: Performance: 62.697 0.383 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55333,10 +55360,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.024 0.012 198.2 +63: Time: 0.007 0.004 198.4 63: (ns/day) (hour/ns) -63: Performance: 36.185 0.663 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (60 ms) +63: Performance: 119.505 0.201 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (15 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55348,7 +55375,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55362,7 +55389,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -27023365 +63: Setting the LD random seed to 1788739581 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55383,9 +55410,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.030 0.015 198.6 +63: Time: 0.008 0.004 198.7 63: (ns/day) (hour/ns) -63: Performance: 17.129 1.401 +63: Performance: 61.436 0.391 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 63: Input file: @@ -55405,7 +55432,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (32 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (8 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -55417,7 +55444,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55431,7 +55458,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1074307162 +63: Setting the LD random seed to -1091771265 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -55452,12 +55479,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.089 0.045 199.4 +63: Time: 0.010 0.005 198.9 63: (ns/day) (hour/ns) -63: Performance: 5.806 4.134 +63: Performance: 49.865 0.481 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 63: @@ -55492,11 +55519,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.029 198.6 +63: Time: 0.007 0.004 199.1 63: (ns/day) (hour/ns) -63: Performance: 9.083 2.642 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (119 ms) -63: [----------] 6 tests from MdrunTerminationTest (838 ms total) +63: Performance: 71.285 0.337 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (14 ms) +63: [----------] 6 tests from MdrunTerminationTest (103 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -55526,7 +55553,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55558,13 +55585,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.5 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 22.891 1.048 +63: Performance: 252.846 0.095 63: trr version: GMX_trn_file (single precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (209 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (9 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -55592,7 +55619,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55624,13 +55651,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.033 199.7 +63: Time: 0.015 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 44.843 0.535 +63: Performance: 190.512 0.126 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (104 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (314 ms total) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (11 ms) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (21 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -55670,7 +55697,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55713,10 +55740,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.279 0.140 199.8 +63: Time: 0.011 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 10.504 2.285 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 257.938 0.093 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55733,10 +55760,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.184 0.093 199.0 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 8.402 2.857 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 129.450 0.185 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55753,13 +55780,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.087 0.044 198.7 +63: Time: 0.020 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 17.754 1.352 +63: Performance: 77.693 0.309 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (522 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (30 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -55797,7 +55824,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55840,10 +55867,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.112 0.056 199.6 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 26.109 0.919 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 237.375 0.101 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55860,10 +55887,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.266 0.133 199.8 +63: Time: 0.014 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 5.836 4.112 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 111.257 0.216 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55879,17 +55906,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 24 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.200 0.100 199.6 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 7.763 3.092 +63: Performance: 130.947 0.183 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (472 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (27 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -55927,7 +55951,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55969,14 +55993,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 40 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.121 0.061 199.6 +63: Time: 0.013 0.007 199.5 63: (ns/day) (hour/ns) -63: Performance: 24.201 0.992 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 217.068 0.111 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -55993,10 +56014,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.425 0.213 199.9 +63: Time: 0.013 0.006 199.5 63: (ns/day) (hour/ns) -63: Performance: 3.657 6.562 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 123.997 0.194 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56012,17 +56033,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 25 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.191 0.095 199.8 +63: Time: 0.012 0.006 198.8 63: (ns/day) (hour/ns) -63: Performance: 8.143 2.947 +63: Performance: 126.282 0.190 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (472 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (27 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -56060,7 +56078,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56103,10 +56121,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.080 0.040 199.7 +63: Time: 0.013 0.006 199.4 63: (ns/day) (hour/ns) -63: Performance: 36.778 0.653 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 229.359 0.105 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56122,14 +56140,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 25 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.553 0.277 199.9 +63: Time: 0.012 0.006 199.4 63: (ns/day) (hour/ns) -63: Performance: 2.812 8.535 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 132.333 0.181 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56146,13 +56161,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 1.942 0.971 200.0 +63: Time: 0.014 0.007 198.8 63: (ns/day) (hour/ns) -63: Performance: 0.801 29.967 +63: Performance: 111.291 0.216 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (1443 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -56180,7 +56195,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56222,10 +56237,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.271 0.136 199.9 +63: Time: 0.013 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 10.826 2.217 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 229.496 0.105 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56241,10 +56256,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.2 +63: Time: 0.011 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 23.637 1.015 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 135.388 0.177 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56260,13 +56275,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.099 0.050 199.6 +63: Time: 0.012 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 15.700 1.529 +63: Performance: 127.711 0.188 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (275 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (26 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -56294,7 +56309,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -56338,10 +56353,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.073 0.037 199.6 +63: Time: 0.013 0.006 199.2 63: (ns/day) (hour/ns) -63: Performance: 40.041 0.599 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 229.916 0.104 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -56359,10 +56374,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.223 0.112 199.8 +63: Time: 0.013 0.006 199.2 63: (ns/day) (hour/ns) -63: Performance: 6.961 3.448 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 121.806 0.197 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 63: @@ -56379,17 +56394,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 44 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.256 0.128 199.9 +63: Time: 0.013 0.006 199.2 63: (ns/day) (hour/ns) -63: Performance: 6.071 3.953 +63: Performance: 122.222 0.196 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (392 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (28 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -56417,7 +56429,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56459,10 +56471,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.351 0.176 199.9 +63: Time: 0.011 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 8.368 2.868 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 265.967 0.090 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56478,10 +56490,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.161 0.081 199.7 +63: Time: 0.011 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 9.634 2.491 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 134.756 0.178 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -56497,13 +56509,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.161 0.081 199.7 +63: Time: 0.012 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 9.646 2.488 +63: Performance: 134.207 0.179 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (400 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (25 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -56531,7 +56543,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -56575,10 +56587,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.210 0.105 199.8 +63: Time: 0.012 0.006 199.2 63: (ns/day) (hour/ns) -63: Performance: 13.984 1.716 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 239.535 0.100 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -56596,10 +56608,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.259 0.129 199.9 +63: Time: 0.018 0.009 199.4 63: (ns/day) (hour/ns) -63: Performance: 6.012 3.992 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 88.127 0.272 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -56617,13 +56629,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.103 0.051 199.6 +63: Time: 0.012 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 15.138 1.585 +63: Performance: 126.601 0.190 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (352 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (30 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -56677,7 +56689,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56724,10 +56736,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.098 0.049 199.4 +63: Time: 0.012 0.006 198.5 63: (ns/day) (hour/ns) -63: Performance: 29.839 0.804 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 237.595 0.101 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56744,10 +56756,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.090 0.045 199.3 +63: Time: 0.015 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 17.207 1.395 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 105.721 0.227 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56764,13 +56776,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.2 +63: Time: 0.011 0.006 198.8 63: (ns/day) (hour/ns) -63: Performance: 32.406 0.741 +63: Performance: 138.692 0.173 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (167 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (30 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -56824,7 +56836,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56871,10 +56883,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.029 199.3 +63: Time: 0.013 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 51.457 0.466 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 229.214 0.105 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56891,10 +56903,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.146 0.073 199.6 +63: Time: 0.013 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 10.651 2.253 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 120.657 0.199 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -56911,13 +56923,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.119 0.059 199.6 +63: Time: 0.012 0.006 198.4 63: (ns/day) (hour/ns) -63: Performance: 13.069 1.836 +63: Performance: 130.085 0.184 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (200 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (28 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -56971,7 +56983,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57018,10 +57030,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.080 0.040 199.7 +63: Time: 0.013 0.006 199.4 63: (ns/day) (hour/ns) -63: Performance: 36.589 0.656 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 228.170 0.105 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57038,10 +57050,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.130 0.065 199.8 +63: Time: 0.012 0.006 199.4 63: (ns/day) (hour/ns) -63: Performance: 11.969 2.005 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 132.662 0.181 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57057,17 +57069,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 17 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.186 0.093 199.7 +63: Time: 0.024 0.012 199.6 63: (ns/day) (hour/ns) -63: Performance: 8.350 2.874 +63: Performance: 64.426 0.373 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (324 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (33 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -57121,7 +57130,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57168,10 +57177,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.044 0.022 199.3 +63: Time: 0.013 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 66.554 0.361 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 223.396 0.107 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57188,10 +57197,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.094 0.047 199.7 +63: Time: 0.012 0.006 199.4 63: (ns/day) (hour/ns) -63: Performance: 16.521 1.453 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 130.684 0.184 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -57208,13 +57217,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.6 +63: Time: 0.014 0.007 199.3 63: (ns/day) (hour/ns) -63: Performance: 20.834 1.152 +63: Performance: 113.661 0.211 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (176 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (28 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -57256,7 +57265,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57302,10 +57311,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.080 0.040 199.1 +63: Time: 0.013 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 36.380 0.660 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 230.285 0.104 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57321,10 +57330,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.5 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 17.652 1.360 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 126.813 0.189 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57339,16 +57348,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.129 0.064 199.6 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 12.072 1.988 +63: Performance: 126.906 0.189 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (259 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (28 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -57390,7 +57397,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -57438,10 +57445,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.133 0.066 199.7 +63: Time: 0.011 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 22.095 1.086 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 255.510 0.094 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -57459,10 +57466,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.101 0.051 199.5 +63: Time: 0.014 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 15.321 1.566 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 111.687 0.215 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 63: @@ -57480,13 +57487,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.033 199.3 +63: Time: 0.034 0.017 199.6 63: (ns/day) (hour/ns) -63: Performance: 23.788 1.009 +63: Performance: 45.043 0.533 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (253 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (41 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -57528,7 +57535,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57574,10 +57581,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.078 0.039 199.5 +63: Time: 0.012 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 37.597 0.638 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 234.145 0.103 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57593,10 +57600,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.257 0.129 199.7 +63: Time: 0.013 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 6.043 3.972 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 123.005 0.195 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -57612,13 +57619,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.029 199.4 +63: Time: 0.012 0.006 198.5 63: (ns/day) (hour/ns) -63: Performance: 27.177 0.883 +63: Performance: 129.183 0.186 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (287 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (27 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -57660,7 +57667,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -57708,10 +57715,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.076 0.038 199.3 +63: Time: 0.011 0.005 199.0 63: (ns/day) (hour/ns) -63: Performance: 38.344 0.626 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 276.818 0.087 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -57729,10 +57736,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.104 0.052 199.4 +63: Time: 0.014 0.007 199.3 63: (ns/day) (hour/ns) -63: Performance: 14.900 1.611 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 109.168 0.220 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 63: @@ -57750,13 +57757,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.104 0.052 199.3 +63: Time: 0.013 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 14.868 1.614 +63: Performance: 120.595 0.199 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (274 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (28 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -57834,7 +57841,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57903,10 +57910,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.167 0.084 199.5 +63: Time: 0.016 0.008 198.9 63: (ns/day) (hour/ns) -63: Performance: 17.505 1.371 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 184.875 0.130 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57925,10 +57932,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.4 +63: Time: 0.014 0.007 198.7 63: (ns/day) (hour/ns) -63: Performance: 12.108 1.982 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 114.130 0.210 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -57946,16 +57953,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.096 0.048 199.4 +63: Time: 0.013 0.007 198.7 63: (ns/day) (hour/ns) -63: Performance: 16.192 1.482 +63: Performance: 115.582 0.208 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (475 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (44 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -58033,7 +58038,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58102,10 +58107,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.2 +63: Time: 0.019 0.010 199.1 63: (ns/day) (hour/ns) -63: Performance: 61.193 0.392 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 153.504 0.156 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58124,10 +58129,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.102 0.051 199.5 +63: Time: 0.014 0.007 198.8 63: (ns/day) (hour/ns) -63: Performance: 15.257 1.573 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 113.978 0.211 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58146,13 +58151,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.072 0.036 199.5 +63: Time: 0.013 0.006 198.6 63: (ns/day) (hour/ns) -63: Performance: 21.461 1.118 +63: Performance: 120.800 0.199 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (204 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (45 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -58230,7 +58235,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58299,10 +58304,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.3 +63: Time: 0.016 0.008 198.9 63: (ns/day) (hour/ns) -63: Performance: 45.595 0.526 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 181.434 0.132 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58321,10 +58326,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.077 0.039 199.2 +63: Time: 0.013 0.007 198.6 63: (ns/day) (hour/ns) -63: Performance: 20.093 1.194 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 118.569 0.202 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58343,13 +58348,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.015 198.6 +63: Time: 0.015 0.008 198.7 63: (ns/day) (hour/ns) -63: Performance: 50.239 0.478 +63: Performance: 102.863 0.233 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (191 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (44 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -58427,7 +58432,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58496,10 +58501,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 198.9 +63: Time: 0.017 0.008 198.9 63: (ns/day) (hour/ns) -63: Performance: 63.118 0.380 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 174.501 0.138 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58518,10 +58523,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.073 0.036 199.3 +63: Time: 0.014 0.007 198.8 63: (ns/day) (hour/ns) -63: Performance: 21.353 1.124 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 109.944 0.218 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -58540,13 +58545,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.102 0.051 199.4 +63: Time: 0.016 0.008 198.9 63: (ns/day) (hour/ns) -63: Performance: 15.135 1.586 +63: Performance: 97.793 0.245 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (251 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (46 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -58612,7 +58617,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58680,10 +58685,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.029 199.3 +63: Time: 0.016 0.008 199.0 63: (ns/day) (hour/ns) -63: Performance: 51.395 0.467 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 177.406 0.135 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58701,10 +58706,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.127 0.064 199.4 +63: Time: 0.013 0.006 198.8 63: (ns/day) (hour/ns) -63: Performance: 12.234 1.962 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 119.784 0.200 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -58722,13 +58727,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.057 0.029 199.3 +63: Time: 0.014 0.007 198.9 63: (ns/day) (hour/ns) -63: Performance: 27.132 0.885 +63: Performance: 111.856 0.215 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (296 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (67 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -58794,7 +58799,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -58864,10 +58869,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.214 0.107 199.8 +63: Time: 2.275 1.137 200.0 63: (ns/day) (hour/ns) -63: Performance: 13.703 1.751 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 1.291 18.585 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -58887,10 +58892,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 198.0 +63: Time: 1.439 0.720 200.0 63: (ns/day) (hour/ns) -63: Performance: 45.979 0.522 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 1.080 22.214 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 63: @@ -58910,13 +58915,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.052 0.026 199.2 +63: Time: 0.407 0.203 200.0 63: (ns/day) (hour/ns) -63: Performance: 29.891 0.803 +63: Performance: 3.825 6.275 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (579 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (2186 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -58982,7 +58987,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -59050,10 +59055,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.3 +63: Time: 0.017 0.009 199.1 63: (ns/day) (hour/ns) -63: Performance: 44.170 0.543 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 169.760 0.141 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -59071,10 +59076,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.031 0.016 198.4 +63: Time: 0.016 0.008 199.0 63: (ns/day) (hour/ns) -63: Performance: 49.923 0.481 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 98.093 0.245 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -59091,16 +59096,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.263 0.132 199.7 +63: Time: 0.015 0.008 199.0 63: (ns/day) (hour/ns) -63: Performance: 5.895 4.071 +63: Performance: 100.944 0.238 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (319 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (66 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -59166,7 +59169,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -59236,10 +59239,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.151 0.076 199.6 +63: Time: 0.017 0.008 199.0 63: (ns/day) (hour/ns) -63: Performance: 19.425 1.236 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 174.704 0.137 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -59259,10 +59262,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.077 0.039 199.5 +63: Time: 0.014 0.007 198.3 63: (ns/day) (hour/ns) -63: Performance: 20.070 1.196 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 106.847 0.225 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 63: @@ -59282,14 +59285,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.119 0.060 199.6 +63: Time: 0.014 0.007 198.8 63: (ns/day) (hour/ns) -63: Performance: 12.992 1.847 +63: Performance: 109.855 0.218 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (497 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (9091 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (83 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (3058 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -59345,7 +59348,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59404,10 +59407,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.094 0.047 199.2 +63: Time: 0.019 0.010 198.9 63: (ns/day) (hour/ns) -63: Performance: 31.237 0.768 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 150.295 0.160 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59424,10 +59427,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.118 0.060 197.9 +63: Time: 0.019 0.010 198.5 63: (ns/day) (hour/ns) -63: Performance: 13.007 1.845 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 79.234 0.303 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59444,13 +59447,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.131 0.066 199.5 +63: Time: 0.018 0.009 198.7 63: (ns/day) (hour/ns) -63: Performance: 11.865 2.023 +63: Performance: 86.707 0.277 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (302 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -59504,7 +59507,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59563,10 +59566,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.105 0.053 199.4 +63: Time: 0.019 0.009 198.9 63: (ns/day) (hour/ns) -63: Performance: 27.944 0.859 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 156.599 0.153 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59583,10 +59586,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.165 0.083 198.6 +63: Time: 0.021 0.010 198.5 63: (ns/day) (hour/ns) -63: Performance: 9.342 2.569 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 75.103 0.320 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59603,13 +59606,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.171 0.086 199.6 +63: Time: 0.016 0.008 198.7 63: (ns/day) (hour/ns) -63: Performance: 9.087 2.641 +63: Performance: 94.747 0.253 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (336 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (47 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -59663,7 +59666,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59722,10 +59725,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.8 +63: Time: 0.024 0.012 199.6 63: (ns/day) (hour/ns) -63: Performance: 22.865 1.050 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 121.907 0.197 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59742,10 +59745,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.141 0.071 199.8 +63: Time: 0.020 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 11.006 2.181 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 78.910 0.304 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59762,13 +59765,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.116 0.058 199.5 +63: Time: 0.019 0.010 199.1 63: (ns/day) (hour/ns) -63: Performance: 13.364 1.796 +63: Performance: 81.768 0.294 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (308 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (51 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -59822,7 +59825,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59881,10 +59884,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.205 0.102 199.9 +63: Time: 0.024 0.012 199.6 63: (ns/day) (hour/ns) -63: Performance: 14.332 1.675 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 122.672 0.196 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59901,10 +59904,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.136 0.068 199.7 +63: Time: 0.019 0.009 199.5 63: (ns/day) (hour/ns) -63: Performance: 11.377 2.110 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 82.863 0.290 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -59921,13 +59924,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.116 0.058 199.5 +63: Time: 0.021 0.011 199.2 63: (ns/day) (hour/ns) -63: Performance: 13.330 1.800 +63: Performance: 72.176 0.333 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (344 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (52 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -59969,7 +59972,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60027,10 +60030,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.096 0.048 199.4 +63: Time: 0.020 0.010 199.0 63: (ns/day) (hour/ns) -63: Performance: 30.383 0.790 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 143.336 0.167 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60046,10 +60049,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 194.7 +63: Time: 0.019 0.009 198.5 63: (ns/day) (hour/ns) -63: Performance: 31.849 0.754 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 82.168 0.292 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60065,13 +60068,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 198.9 +63: Time: 0.019 0.009 199.0 63: (ns/day) (hour/ns) -63: Performance: 32.048 0.749 +63: Performance: 82.762 0.290 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (284 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (62 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -60113,7 +60116,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -60173,10 +60176,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.094 0.047 199.2 +63: Time: 0.020 0.010 199.0 63: (ns/day) (hour/ns) -63: Performance: 31.069 0.772 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 149.033 0.161 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -60194,10 +60197,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.096 0.048 197.5 +63: Time: 0.018 0.009 198.4 63: (ns/day) (hour/ns) -63: Performance: 16.042 1.496 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 87.362 0.275 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 63: @@ -60215,13 +60218,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.070 0.035 199.1 +63: Time: 0.018 0.009 198.5 63: (ns/day) (hour/ns) -63: Performance: 22.071 1.087 +63: Performance: 83.485 0.287 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (437 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (132 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -60263,7 +60266,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60321,10 +60324,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.093 0.047 199.2 +63: Time: 0.021 0.011 199.1 63: (ns/day) (hour/ns) -63: Performance: 31.433 0.764 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 137.790 0.174 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60340,10 +60343,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.070 0.035 197.8 +63: Time: 0.017 0.008 197.7 63: (ns/day) (hour/ns) -63: Performance: 22.037 1.089 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 92.172 0.260 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60359,13 +60362,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.069 0.034 199.2 +63: Time: 0.021 0.010 198.6 63: (ns/day) (hour/ns) -63: Performance: 22.557 1.064 +63: Performance: 74.294 0.323 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (240 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (59 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -60407,7 +60410,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -60466,13 +60469,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.074 0.037 199.3 +63: Time: 0.018 0.009 198.9 63: (ns/day) (hour/ns) -63: Performance: 39.816 0.603 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 160.516 0.150 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -60490,10 +60491,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.152 0.077 198.3 +63: Time: 0.020 0.010 198.6 63: (ns/day) (hour/ns) -63: Performance: 10.163 2.362 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 77.325 0.310 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 63: @@ -60511,14 +60512,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.143 0.071 199.6 +63: Time: 0.018 0.009 199.0 63: (ns/day) (hour/ns) -63: Performance: 10.889 2.204 +63: Performance: 84.137 0.285 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (509 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (2762 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (64 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (519 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -60548,7 +60549,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60590,10 +60591,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.2 +63: Time: 0.013 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 61.475 0.390 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 229.189 0.105 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60609,10 +60610,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.033 199.3 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 23.727 1.012 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 127.771 0.188 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60628,13 +60629,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.068 0.034 199.4 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 22.645 1.060 +63: Performance: 128.244 0.187 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (147 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (27 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -60662,7 +60663,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60706,10 +60707,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.027 0.014 198.8 +63: Time: 0.013 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 106.877 0.225 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 232.950 0.103 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60727,10 +60728,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.046 0.023 199.0 +63: Time: 0.013 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 33.711 0.712 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 118.367 0.203 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60747,16 +60748,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.222 0.111 199.7 +63: Time: 0.012 0.006 198.3 63: (ns/day) (hour/ns) -63: Performance: 6.985 3.436 +63: Performance: 124.823 0.192 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (194 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (28 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -60794,7 +60793,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60836,10 +60835,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.032 199.5 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 46.459 0.517 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 240.705 0.100 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60855,10 +60854,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.033 0.017 199.1 +63: Time: 0.013 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 46.368 0.518 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 122.829 0.195 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -60874,13 +60873,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 191.5 +63: Time: 0.020 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 65.626 0.366 +63: Performance: 79.136 0.303 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (212 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (30 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -60918,7 +60917,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60962,10 +60961,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.029 0.014 198.5 +63: Time: 0.013 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 101.685 0.236 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 230.131 0.104 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -60983,10 +60982,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.050 0.025 199.1 +63: Time: 0.013 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 31.135 0.771 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 122.723 0.196 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61003,16 +61002,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.265 0.133 199.7 +63: Time: 0.013 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 5.852 4.101 +63: Performance: 119.359 0.201 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (196 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -61040,7 +61037,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61081,14 +61078,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 27 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.833 0.417 199.9 +63: Time: 0.017 0.008 199.6 63: (ns/day) (hour/ns) -63: Performance: 3.523 6.811 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 175.861 0.136 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61104,10 +61098,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.081 0.040 199.7 +63: Time: 0.019 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 19.219 1.249 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 81.320 0.295 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61122,17 +61116,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 20 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.080 0.040 199.5 +63: Time: 0.017 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 19.313 1.243 +63: Performance: 93.063 0.258 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (695 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (35 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -61160,7 +61151,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61203,13 +61194,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.4 +63: Time: 0.017 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 61.089 0.393 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 177.095 0.136 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61227,10 +61216,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.061 0.031 199.1 +63: Time: 0.020 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 25.394 0.945 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 77.000 0.312 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61248,13 +61237,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.034 0.017 198.5 +63: Time: 0.017 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 44.802 0.536 +63: Performance: 92.446 0.260 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (200 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (36 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -61282,7 +61271,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61323,14 +61312,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 42 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.152 0.076 199.8 +63: Time: 0.016 0.008 199.4 63: (ns/day) (hour/ns) -63: Performance: 19.269 1.246 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 179.019 0.134 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61346,10 +61332,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.139 0.070 199.7 +63: Time: 0.018 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 11.148 2.153 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 87.623 0.274 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61365,13 +61351,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.1 +63: Time: 0.018 0.009 199.4 63: (ns/day) (hour/ns) -63: Performance: 37.206 0.645 +63: Performance: 87.996 0.273 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (303 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (34 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -61399,7 +61385,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61443,10 +61429,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.2 +63: Time: 0.019 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 45.451 0.528 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 151.336 0.159 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61464,10 +61450,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.032 0.016 198.9 +63: Time: 0.017 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 47.785 0.502 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 93.689 0.256 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 63: @@ -61485,14 +61471,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 198.8 +63: Time: 0.015 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 36.839 0.651 +63: Performance: 100.863 0.238 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (157 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (2108 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (34 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (256 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61532,7 +61518,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61575,10 +61561,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.052 0.026 199.0 +63: Time: 0.014 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 55.837 0.430 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 212.295 0.113 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61595,10 +61581,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.035 199.3 +63: Time: 0.013 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 21.968 1.093 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 122.332 0.196 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61615,13 +61601,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.051 0.026 198.5 +63: Time: 0.013 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 30.026 0.799 +63: Performance: 120.067 0.200 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (220 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (28 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -61659,7 +61645,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61702,10 +61688,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.083 0.041 199.7 +63: Time: 0.015 0.008 199.4 63: (ns/day) (hour/ns) -63: Performance: 35.540 0.675 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 194.059 0.124 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61722,10 +61708,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.121 0.061 199.8 +63: Time: 0.017 0.008 199.6 63: (ns/day) (hour/ns) -63: Performance: 12.847 1.868 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 92.991 0.258 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -61741,18 +61727,15 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 21 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.127 0.064 199.7 +63: Time: 0.015 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 12.228 1.963 +63: Performance: 100.592 0.239 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (266 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (487 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (32 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (61 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -61782,7 +61765,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61824,10 +61807,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.133 0.066 199.5 +63: Time: 0.013 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 22.094 1.086 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 230.639 0.104 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61843,10 +61826,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.061 0.031 199.1 +63: Time: 0.011 0.006 198.8 63: (ns/day) (hour/ns) -63: Performance: 25.332 0.947 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 139.660 0.172 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61862,13 +61845,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.111 0.055 199.4 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 14.024 1.711 +63: Performance: 124.637 0.193 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (197 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (27 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -61896,7 +61879,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61937,13 +61920,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.111 0.056 199.3 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 26.264 0.914 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 245.520 0.098 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61959,10 +61940,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.223 0.112 199.5 +63: Time: 0.014 0.007 199.0 63: (ns/day) (hour/ns) -63: Performance: 6.972 3.442 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 112.811 0.213 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -61978,13 +61959,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.127 0.064 199.3 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 12.243 1.960 +63: Performance: 132.280 0.181 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (308 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (27 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -62022,7 +62003,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62064,10 +62045,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.201 0.101 199.7 +63: Time: 0.013 0.007 199.0 63: (ns/day) (hour/ns) -63: Performance: 14.597 1.644 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 218.453 0.110 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62083,10 +62064,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.096 0.048 199.4 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 16.138 1.487 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 124.205 0.193 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62102,13 +62083,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.036 199.1 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 21.837 1.099 +63: Performance: 130.376 0.184 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (279 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (27 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -62146,7 +62127,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62188,10 +62169,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.1 +63: Time: 0.014 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 46.921 0.511 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 204.460 0.117 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62207,10 +62188,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.058 0.029 199.2 +63: Time: 0.013 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 26.663 0.900 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 121.543 0.197 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62226,13 +62207,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.110 0.055 199.5 +63: Time: 0.011 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 14.069 1.706 +63: Performance: 134.945 0.178 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (183 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -62260,7 +62241,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62301,14 +62282,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 14 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.121 0.061 199.7 +63: Time: 0.018 0.009 199.5 63: (ns/day) (hour/ns) -63: Performance: 24.274 0.989 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 164.836 0.146 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62324,10 +62302,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.082 0.041 199.5 +63: Time: 0.016 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 18.939 1.267 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 99.022 0.242 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62342,17 +62320,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 54 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.296 0.148 199.8 +63: Time: 0.016 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 5.257 4.565 +63: Performance: 97.463 0.246 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (328 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (33 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -62380,7 +62355,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62422,10 +62397,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.152 0.076 199.8 +63: Time: 0.016 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 19.281 1.245 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 180.960 0.133 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62441,10 +62416,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.078 0.039 199.7 +63: Time: 0.015 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 19.954 1.203 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 102.977 0.233 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62460,13 +62435,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.092 0.046 199.5 +63: Time: 0.018 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 16.846 1.425 +63: Performance: 85.570 0.280 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (278 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (34 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -62496,7 +62471,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62538,10 +62513,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.073 0.036 199.6 +63: Time: 0.017 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 40.377 0.594 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 168.894 0.142 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62557,10 +62532,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.058 0.029 199.1 +63: Time: 0.015 0.007 199.5 63: (ns/day) (hour/ns) -63: Performance: 26.713 0.898 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 103.879 0.231 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62576,14 +62551,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.052 0.026 198.9 +63: Time: 0.020 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 29.684 0.809 +63: Performance: 79.427 0.302 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (182 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (1759 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (35 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (214 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62613,7 +62588,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62655,10 +62630,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.100 0.050 199.7 +63: Time: 0.018 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 29.423 0.816 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 164.204 0.146 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62674,10 +62649,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.024 199.2 +63: Time: 0.017 0.009 199.4 63: (ns/day) (hour/ns) -63: Performance: 32.626 0.736 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 91.151 0.263 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -62693,14 +62668,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.053 0.027 198.7 +63: Time: 0.018 0.009 199.2 63: (ns/day) (hour/ns) -63: Performance: 29.207 0.822 +63: Performance: 86.650 0.277 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (169 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (169 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (35 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (35 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -62754,7 +62729,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62800,13 +62775,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.096 0.048 199.4 +63: Time: 0.023 0.011 199.2 63: (ns/day) (hour/ns) -63: Performance: 30.358 0.791 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 129.899 0.185 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62823,10 +62796,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.3 +63: Time: 0.019 0.010 199.1 63: (ns/day) (hour/ns) -63: Performance: 17.645 1.360 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 80.566 0.298 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62843,13 +62816,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.126 0.063 199.4 +63: Time: 0.028 0.014 199.4 63: (ns/day) (hour/ns) -63: Performance: 12.304 1.951 +63: Performance: 54.802 0.438 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (257 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (45 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -62901,7 +62874,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62947,14 +62920,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 10 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.159 0.080 199.8 +63: Time: 0.019 0.010 199.5 63: (ns/day) (hour/ns) -63: Performance: 18.406 1.304 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 152.933 0.157 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62971,10 +62941,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.121 0.060 199.8 +63: Time: 0.021 0.011 199.5 63: (ns/day) (hour/ns) -63: Performance: 12.893 1.861 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 72.370 0.332 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -62991,18 +62961,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.111 0.056 199.6 +63: Time: 0.018 0.009 199.0 63: (ns/day) (hour/ns) -63: Performance: 13.960 1.719 +63: Performance: 84.462 0.284 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (305 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (563 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (39 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (85 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to 2078797815 +63: Setting the AWH bias MC random seed to -110101571 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63033,7 +63003,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -193501201 +63: Setting the AWH bias MC random seed to -564242947 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63064,7 +63034,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63114,10 +63084,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.149 0.075 199.5 +63: Time: 0.030 0.015 199.1 63: (ns/day) (hour/ns) -63: Performance: 19.713 1.217 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 97.786 0.245 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63133,10 +63103,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.144 0.072 199.3 +63: Time: 0.024 0.012 198.9 63: (ns/day) (hour/ns) -63: Performance: 10.780 2.226 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 63.577 0.377 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63152,15 +63122,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.992 0.496 199.9 +63: Time: 0.023 0.012 198.8 63: (ns/day) (hour/ns) -63: Performance: 1.567 15.313 +63: Performance: 67.214 0.357 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (865 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (69 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to 2146303358 +63: Setting the AWH bias MC random seed to -136314885 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63191,7 +63161,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -101330697 +63: Setting the AWH bias MC random seed to -545279317 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -63222,7 +63192,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63272,10 +63242,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.122 0.061 199.1 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 24.031 0.999 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 102.900 0.233 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63291,10 +63261,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.142 0.071 199.3 +63: Time: 0.024 0.012 198.8 63: (ns/day) (hour/ns) -63: Performance: 10.928 2.196 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 64.643 0.371 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63309,18 +63279,15 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 16 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.153 0.077 199.4 +63: Time: 0.028 0.014 199.0 63: (ns/day) (hour/ns) -63: Performance: 10.146 2.366 +63: Performance: 55.755 0.430 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (400 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (1266 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (69 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (139 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -63356,7 +63323,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63414,10 +63381,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.257 0.128 199.9 +63: Time: 0.028 0.014 199.6 63: (ns/day) (hour/ns) -63: Performance: 11.435 2.099 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 106.281 0.226 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63432,14 +63399,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 13 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.129 0.065 199.4 +63: Time: 0.023 0.011 199.6 63: (ns/day) (hour/ns) -63: Performance: 11.978 2.004 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 68.514 0.350 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -63455,14 +63419,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.090 0.045 198.6 +63: Time: 0.025 0.013 199.1 63: (ns/day) (hour/ns) -63: Performance: 17.154 1.399 +63: Performance: 61.752 0.389 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (438 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (438 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (69 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (69 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -63481,7 +63445,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -63494,7 +63458,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -625084929 +63: Setting the LD random seed to 2146528219 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63519,11 +63483,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.041 0.021 198.9 +63: Time: 0.010 0.005 198.6 63: (ns/day) (hour/ns) -63: Performance: 8.392 2.860 +63: Performance: 35.892 0.669 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (47 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (8 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -63540,7 +63504,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -63553,7 +63517,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 2085974015 +63: Setting the LD random seed to -276930561 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63578,11 +63542,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.028 0.014 198.8 +63: Time: 0.008 0.004 199.1 63: (ns/day) (hour/ns) -63: Performance: 12.293 1.952 +63: Performance: 42.143 0.569 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (24 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (8 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -63605,7 +63569,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -63618,7 +63582,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -404947549 +63: Setting the LD random seed to -134244386 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -63643,17 +63607,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.023 0.012 197.9 +63: Time: 0.009 0.004 198.4 63: (ns/day) (hour/ns) -63: Performance: 14.554 1.649 +63: Performance: 39.245 0.612 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (30 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (102 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (8 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (25 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (23503 ms total) +63: [==========] 76 tests from 13 test suites ran. (4836 ms total) 63: [ PASSED ] 76 tests. -63/87 Test #63: MdrunIOTests .............................. Passed 23.56 sec +63/87 Test #63: MdrunIOTests .............................. Passed 4.85 sec test 64 Start 64: MdrunTestsOneRank @@ -63685,7 +63649,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Update groups can not be used for this system because there are three or more consecutively coupled constraints 64: @@ -63705,7 +63669,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -536875013 +64: Setting the LD random seed to 2093925279 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -63747,14 +63711,14 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 61 % of the run time was spent in pair search, +64: NOTE: 36 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 2.034 1.017 200.0 +64: Time: 0.195 0.098 199.9 64: (ns/day) (hour/ns) -64: Performance: 1.274 18.834 -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Performance: 13.280 1.807 +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 64: @@ -63779,15 +63743,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 28 % of the run time was spent in pair search, +64: NOTE: 22 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.699 0.350 199.9 +64: Time: 0.136 0.068 199.9 64: (ns/day) (hour/ns) -64: Performance: 3.707 6.474 -64: [ OK ] CompelTest.SwapCanRun (4296 ms) -64: [----------] 1 test from CompelTest (4296 ms total) +64: Performance: 19.094 1.257 +64: [ OK ] CompelTest.SwapCanRun (481 ms) +64: [----------] 1 test from CompelTest (481 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -63814,7 +63778,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63830,21 +63794,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 21 % of the run time was spent in pair search, +64: NOTE: 14 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 188.5 +64: Time: 0.000 0.000 186.2 64: (ns/day) (hour/ns) -64: Performance: 193.274 0.124 -64: Setting the LD random seed to -1276642834 +64: Performance: 508.972 0.047 +64: Setting the LD random seed to -1544031233 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (33 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -63869,7 +63833,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63885,21 +63849,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 20 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 187.3 +64: Time: 0.000 0.000 185.7 64: (ns/day) (hour/ns) -64: Performance: 194.937 0.123 -64: Setting the LD random seed to -1342570561 +64: Performance: 518.438 0.046 +64: Setting the LD random seed to -84033857 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (28 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -63924,7 +63888,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63940,21 +63904,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 21 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 188.2 +64: Time: 0.000 0.000 185.9 64: (ns/day) (hour/ns) -64: Performance: 240.470 0.100 -64: Setting the LD random seed to -201466261 +64: Performance: 520.672 0.046 +64: Setting the LD random seed to -590347 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (21 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -63979,7 +63943,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -63995,21 +63959,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 187.8 +64: Time: 0.000 0.000 184.7 64: (ns/day) (hour/ns) -64: Performance: 194.832 0.123 -64: Setting the LD random seed to -2100420 +64: Performance: 534.495 0.045 +64: Setting the LD random seed to -1084297736 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (22 ms) +64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -64034,7 +63998,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64050,21 +64014,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 11 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 187.9 +64: Time: 0.000 0.000 185.4 64: (ns/day) (hour/ns) -64: Performance: 131.634 0.182 -64: Setting the LD random seed to -571605163 +64: Performance: 530.583 0.045 +64: Setting the LD random seed to -286100482 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (59 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (3 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -64089,7 +64053,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64105,22 +64069,22 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 187.7 +64: Time: 0.000 0.000 170.9 64: (ns/day) (hour/ns) -64: Performance: 222.051 0.108 -64: Setting the LD random seed to -173015841 +64: Performance: 512.571 0.047 +64: Setting the LD random seed to -1073906733 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (25 ms) -64: [----------] 6 tests from BondedInteractionsTest (190 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +64: [----------] 6 tests from BondedInteractionsTest (22 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -64142,7 +64106,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64156,26 +64120,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 23 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 166.0 +64: Time: 0.000 0.000 158.7 64: (ns/day) (hour/ns) -64: Performance: 330.194 0.073 +64: Performance: 1313.000 0.018 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -92377281 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -37767689 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -184846497 +64: Setting gen_seed to -581436564 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (50 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (3 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -64191,7 +64155,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64204,7 +64168,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to 2141190999 +64: Setting the LD random seed to -1012009034 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -64223,12 +64187,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.354 0.177 199.9 +64: Time: 0.039 0.019 199.4 64: (ns/day) (hour/ns) -64: Performance: 20.500 1.171 +64: Performance: 186.503 0.129 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (2392 ms) -64: [----------] 2 tests from BoxDeformationTest (2443 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (228 ms) +64: [----------] 2 tests from BoxDeformationTest (232 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -64254,7 +64218,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64267,7 +64231,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 1827640895 +64: Setting the LD random seed to -16861329 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64288,9 +64252,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.129 0.065 199.3 +64: Time: 0.016 0.008 198.7 64: (ns/day) (hour/ns) -64: Performance: 6.660 3.603 +64: Performance: 54.816 0.438 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64313,7 +64277,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64326,7 +64290,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -44257281 +64: Setting the LD random seed to -1210067169 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64347,9 +64311,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.107 0.054 199.2 +64: Time: 0.015 0.008 198.8 64: (ns/day) (hour/ns) -64: Performance: 8.043 2.984 +64: Performance: 56.967 0.421 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -64357,7 +64321,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1597 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (348 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -64381,7 +64345,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64394,7 +64358,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 909833191 +64: Setting the LD random seed to -303579461 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64415,9 +64379,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.131 0.066 199.4 +64: Time: 0.014 0.007 198.7 64: (ns/day) (hour/ns) -64: Performance: 6.568 3.654 +64: Performance: 59.435 0.404 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64440,7 +64404,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -64455,7 +64419,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -340798608 +64: Setting the LD random seed to 2046148542 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -64476,17 +64440,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.092 0.046 199.2 +64: Time: 0.013 0.007 198.7 64: (ns/day) (hour/ns) -64: Performance: 9.326 2.574 +64: Performance: 64.475 0.372 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (235 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1833 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (35 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (384 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -64505,7 +64469,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64518,7 +64482,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -437263383 +64: Setting the LD random seed to -676373073 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -64532,13 +64496,10 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 35 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.161 0.081 199.6 +64: Time: 0.018 0.009 199.1 64: (ns/day) (hour/ns) -64: Performance: 5.359 4.478 +64: Performance: 46.990 0.511 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -64554,7 +64515,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -64569,7 +64530,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -302055842 +64: Setting the LD random seed to -1052675 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -64584,17 +64545,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.134 0.067 199.6 +64: Time: 0.022 0.011 199.2 64: (ns/day) (hour/ns) -64: Performance: 6.428 3.733 +64: Performance: 38.311 0.626 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (294 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (294 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (29 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (29 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -64638,7 +64599,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64672,12 +64633,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.209 0.104 199.9 +64: Time: 0.012 0.006 198.6 64: (ns/day) (hour/ns) -64: Performance: 7.446 3.223 +64: Performance: 131.751 0.182 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (218 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (14 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -64718,7 +64679,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64752,12 +64713,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.086 0.043 198.4 +64: Time: 0.011 0.005 198.4 64: (ns/day) (hour/ns) -64: Performance: 17.887 1.342 +64: Performance: 145.136 0.165 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (95 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (13 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -64799,7 +64760,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64833,12 +64794,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.050 0.025 199.2 +64: Time: 0.018 0.009 199.1 64: (ns/day) (hour/ns) -64: Performance: 31.216 0.769 +64: Performance: 84.024 0.286 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (84 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (17 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -64880,7 +64841,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64914,12 +64875,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.085 0.043 199.4 +64: Time: 0.012 0.006 198.7 64: (ns/day) (hour/ns) -64: Performance: 18.139 1.323 +64: Performance: 124.276 0.193 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (187 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (14 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -64960,7 +64921,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -64994,12 +64955,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.082 0.041 199.6 +64: Time: 0.013 0.007 198.7 64: (ns/day) (hour/ns) -64: Performance: 18.892 1.270 +64: Performance: 116.540 0.206 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (141 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (15 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -65039,7 +65000,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -65074,12 +65035,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.073 0.037 199.0 +64: Time: 0.013 0.006 198.9 64: (ns/day) (hour/ns) -64: Performance: 21.119 1.136 +64: Performance: 119.996 0.200 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (102 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -65115,7 +65076,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -65150,12 +65111,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.113 0.057 199.2 +64: Time: 0.013 0.007 198.9 64: (ns/day) (hour/ns) -64: Performance: 13.720 1.749 +64: Performance: 117.892 0.204 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (135 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -65191,7 +65152,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 64: @@ -65226,12 +65187,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.066 0.033 199.3 +64: Time: 0.013 0.007 198.8 64: (ns/day) (hour/ns) -64: Performance: 23.646 1.015 +64: Performance: 117.931 0.204 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (108 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (18 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -65267,7 +65228,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -65302,12 +65263,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.056 0.028 199.0 +64: Time: 0.013 0.006 198.9 64: (ns/day) (hour/ns) -64: Performance: 27.579 0.870 +64: Performance: 123.108 0.195 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (238 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (37 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -65343,7 +65304,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -65378,12 +65339,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.065 0.033 199.3 +64: Time: 0.013 0.006 198.8 64: (ns/day) (hour/ns) -64: Performance: 23.730 1.011 +64: Performance: 121.970 0.197 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (128 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (36 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -65419,7 +65380,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 64: @@ -65454,13 +65415,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.110 0.056 198.8 +64: Time: 0.011 0.006 198.7 64: (ns/day) (hour/ns) -64: Performance: 14.009 1.713 +64: Performance: 140.928 0.170 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (151 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1594 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (36 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (241 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -65488,7 +65449,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -65507,7 +65468,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1116866846 +64: Setting gen_seed to -167772678 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65516,11 +65477,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.074 0.037 198.7 +64: Time: 0.012 0.006 199.0 64: (ns/day) (hour/ns) -64: Performance: 41.813 0.574 +64: Performance: 252.145 0.095 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (65 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (9 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -65545,7 +65506,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -65564,7 +65525,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 2146955225 +64: Setting gen_seed to 2121250747 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65573,11 +65534,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.070 0.035 198.7 +64: Time: 0.012 0.006 198.9 64: (ns/day) (hour/ns) -64: Performance: 44.017 0.545 +64: Performance: 265.453 0.090 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (79 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (9 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -65603,7 +65564,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -65622,7 +65583,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -545262817 +64: Setting gen_seed to -1751451681 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65631,11 +65592,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.061 0.031 198.8 +64: Time: 0.012 0.006 199.0 64: (ns/day) (hour/ns) -64: Performance: 50.625 0.474 +64: Performance: 255.653 0.094 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (52 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (9 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -65660,7 +65621,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -65679,7 +65640,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 1933271039 +64: Setting gen_seed to -1231029547 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -65688,19 +65649,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.062 0.031 199.0 +64: Time: 0.012 0.006 198.9 64: (ns/day) (hour/ns) -64: Performance: 50.029 0.480 +64: Performance: 255.073 0.094 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (55 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (253 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (39 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (12564 ms total) +64: [==========] 28 tests from 7 test suites ran. (1553 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/87 Test #64: MdrunTestsOneRank ......................... Passed 12.66 sec +64/87 Test #64: MdrunTestsOneRank ......................... Passed 1.57 sec test 65 Start 65: MdrunTestsTwoRanks @@ -65732,7 +65693,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because there are three or more consecutively coupled constraints 65: @@ -65752,7 +65713,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to 2144270205 +65: Setting the LD random seed to -277381194 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -65797,19 +65758,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 14.2%. -65: The balanceable part of the MD step is 12%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 1.6%. +65: Average load imbalance: 3.1%. +65: The balanceable part of the MD step is 19%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.6%. 65: 65: -65: NOTE: 100 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options +65: NOTE: 6 % of the run time was spent in domain decomposition, +65: 26 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 3.917 0.980 399.9 +65: Time: 0.289 0.072 399.6 65: (ns/day) (hour/ns) -65: Performance: 1.323 18.139 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 17.912 1.340 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 65: @@ -65834,14 +65796,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +65: NOTE: 18 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 3.153 0.788 399.9 +65: Time: 0.200 0.050 399.5 65: (ns/day) (hour/ns) -65: Performance: 1.644 14.599 -65: [ OK ] CompelTest.SwapCanRun (4461 ms) -65: [----------] 1 test from CompelTest (4461 ms total) +65: Performance: 25.824 0.929 +65: [ OK ] CompelTest.SwapCanRun (440 ms) +65: [----------] 1 test from CompelTest (440 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -65868,7 +65831,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65884,22 +65847,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 18 % of the run time was spent in domain decomposition, -65: 10 % of the run time was spent in pair search, +65: NOTE: 19 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 380.7 +65: Time: 0.001 0.000 379.5 65: (ns/day) (hour/ns) -65: Performance: 106.101 0.226 -65: Setting the LD random seed to -9249 +65: Performance: 360.227 0.067 +65: Setting the LD random seed to 2142356462 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (200 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -65924,7 +65887,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65940,25 +65903,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 38 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 19 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 19 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.367 0.118 311.8 +65: Time: 0.001 0.000 378.2 65: (ns/day) (hour/ns) -65: Performance: 0.733 32.733 -65: Setting the LD random seed to 1706029046 +65: Performance: 363.114 0.066 +65: Setting the LD random seed to 1861984253 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (294 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -65983,7 +65943,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -65999,22 +65959,25 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 78 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 21 % of the run time was spent in domain decomposition, +65: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 7 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.546 0.137 399.8 +65: Time: 0.001 0.000 380.5 65: (ns/day) (hour/ns) -65: Performance: 0.633 37.944 -65: Setting the LD random seed to -139104577 +65: Performance: 315.120 0.076 +65: Setting the LD random seed to -1342737667 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (302 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -66039,7 +66002,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66055,22 +66018,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 76 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.132 0.033 399.4 +65: Time: 0.001 0.000 379.0 65: (ns/day) (hour/ns) -65: Performance: 2.613 9.185 -65: Setting the LD random seed to -347653 +65: Performance: 359.155 0.067 +65: Setting the LD random seed to -613785753 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (246 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -66095,7 +66058,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66111,22 +66074,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 14 % of the run time was spent in domain decomposition, -65: 9 % of the run time was spent in pair search, +65: NOTE: 22 % of the run time was spent in domain decomposition, +65: 15 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 388.7 +65: Time: 0.001 0.000 378.4 65: (ns/day) (hour/ns) -65: Performance: 127.131 0.189 -65: Setting the LD random seed to -1344299059 +65: Performance: 323.272 0.074 +65: Setting the LD random seed to -1484788803 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (99 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -66151,7 +66114,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66167,23 +66130,26 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 68 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 15 % of the run time was spent in domain decomposition, +65: 10 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: +65: NOTE: 5 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.146 0.037 399.4 +65: Time: 0.001 0.000 378.6 65: (ns/day) (hour/ns) -65: Performance: 2.366 10.144 -65: Setting the LD random seed to -620766244 +65: Performance: 349.458 0.069 +65: Setting the LD random seed to -9833089 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (145 ms) -65: [----------] 6 tests from BondedInteractionsTest (1290 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +65: [----------] 6 tests from BondedInteractionsTest (26 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -66205,7 +66171,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66219,30 +66185,30 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 28 % of the run time was spent in domain decomposition, -65: 12 % of the run time was spent in pair search, +65: NOTE: 21 % of the run time was spent in domain decomposition, +65: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 15 % of the run time was spent communicating energies, +65: NOTE: 7 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.499 0.408 367.7 +65: Time: 0.001 0.000 300.5 65: (ns/day) (hour/ns) -65: Performance: 0.424 56.626 +65: Performance: 961.241 0.025 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -16942273 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -922914051 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -291045377 +65: Setting gen_seed to -84279556 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (797 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -66258,7 +66224,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66271,7 +66237,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to 803039163 +65: Setting the LD random seed to -1246250247 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -66291,23 +66257,19 @@ 65: 65: 65: Dynamic load balancing report: -65: DLB got disabled because it was unsuitable to use. -65: Average load imbalance: 33.8%. -65: The balanceable part of the MD step is 9%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.1%. -65: +65: DLB was off during the run due to low measured imbalance. +65: Average load imbalance: 1.3%. +65: The balanceable part of the MD step is 50%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.6%. 65: -65: NOTE: 17 % of the run time was spent in domain decomposition, -65: 3 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 4.846 1.212 399.9 +65: Time: 0.070 0.018 398.7 65: (ns/day) (hour/ns) -65: Performance: 2.994 8.015 +65: Performance: 206.324 0.116 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (2567 ms) -65: [----------] 2 tests from BoxDeformationTest (3364 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (229 ms) +65: [----------] 2 tests from BoxDeformationTest (233 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -66333,7 +66295,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66346,7 +66308,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -35135745 +65: Setting the LD random seed to -92291083 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66366,13 +66328,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 26 % of the run time was spent communicating energies, +65: NOTE: 42 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.438 0.120 365.6 +65: Time: 0.031 0.008 396.9 65: (ns/day) (hour/ns) -65: Performance: 3.607 6.654 +65: Performance: 54.892 0.437 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66395,7 +66357,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66408,7 +66370,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1067417307 +65: Setting the LD random seed to -3147041 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66428,13 +66390,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 6 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.080 0.270 399.5 +65: Time: 0.029 0.007 396.5 65: (ns/day) (hour/ns) -65: Performance: 1.599 15.014 +65: Performance: 58.996 0.407 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -66442,7 +66404,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (2378 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (350 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -66466,7 +66428,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66479,7 +66441,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1204484054 +65: Setting the LD random seed to -790626626 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66499,17 +66461,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 13 % of the run time was spent in domain decomposition, -65: 4 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 9 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 4.480 1.138 393.7 +65: Time: 0.030 0.007 396.7 65: (ns/day) (hour/ns) -65: Performance: 0.380 63.215 +65: Performance: 57.642 0.416 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66532,7 +66490,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -66547,7 +66505,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -84791820 +65: Setting the LD random seed to -148993 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -66567,25 +66525,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 12 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 5 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 3.532 0.883 399.9 +65: Time: 0.029 0.007 396.6 65: (ns/day) (hour/ns) -65: Performance: 0.489 49.072 +65: Performance: 59.599 0.403 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (3076 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (5454 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (41 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (391 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -66604,7 +66558,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66617,7 +66571,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -135012514 +65: Setting the LD random seed to -35931399 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -66635,9 +66589,9 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.346 0.087 398.8 +65: Time: 0.036 0.009 397.4 65: (ns/day) (hour/ns) -65: Performance: 4.983 4.817 +65: Performance: 47.713 0.503 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -66653,7 +66607,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -66668,7 +66622,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -276898993 +65: Setting the LD random seed to -1680146693 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -66682,20 +66636,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +65: NOTE: 48 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 3.409 0.853 399.9 +65: Time: 0.038 0.010 397.4 65: (ns/day) (hour/ns) -65: Performance: 0.507 47.361 +65: Performance: 45.410 0.529 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (1484 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (1484 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (28 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (28 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -66739,7 +66694,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66775,26 +66730,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 15.5%. -65: The balanceable part of the MD step is 42%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 6.5%. +65: Average load imbalance: 24.7%. +65: The balanceable part of the MD step is 47%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 11.6%. 65: -65: NOTE: 6.5 % of the available CPU time was lost due to load imbalance +65: NOTE: 11.6 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +65: NOTE: 43 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.409 0.103 397.2 +65: Time: 0.025 0.006 397.2 65: (ns/day) (hour/ns) -65: Performance: 7.553 3.178 +65: Performance: 121.184 0.198 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (423 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (15 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -66835,7 +66791,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66871,28 +66827,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 15.6%. -65: The balanceable part of the MD step is 51%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 7.9%. +65: Average load imbalance: 22.3%. +65: The balanceable part of the MD step is 47%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 10.4%. 65: -65: NOTE: 7.9 % of the available CPU time was lost due to load imbalance +65: NOTE: 10.4 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 24 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 44 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.864 0.476 391.6 +65: Time: 0.026 0.007 397.1 65: (ns/day) (hour/ns) -65: Performance: 1.634 14.689 +65: Performance: 118.378 0.203 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (681 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (15 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -66934,7 +66889,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -66970,21 +66925,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 12.1%. -65: The balanceable part of the MD step is 37%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.4%. +65: Average load imbalance: 23.1%. +65: The balanceable part of the MD step is 46%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 10.7%. 65: +65: NOTE: 10.7 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 51 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.328 0.108 304.0 +65: Time: 0.027 0.007 397.1 65: (ns/day) (hour/ns) -65: Performance: 7.213 3.327 +65: Performance: 114.094 0.210 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (336 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (15 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -67026,7 +66987,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -67062,27 +67023,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 26.9%. -65: The balanceable part of the MD step is 40%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 10.7%. +65: Average load imbalance: 15.0%. +65: The balanceable part of the MD step is 49%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 7.4%. 65: -65: NOTE: 10.7 % of the available CPU time was lost due to load imbalance +65: NOTE: 7.4 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 25 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.463 0.116 399.3 +65: Time: 0.024 0.006 396.3 65: (ns/day) (hour/ns) -65: Performance: 6.713 3.575 +65: Performance: 125.861 0.191 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (217 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (14 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -67123,7 +67084,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -67159,21 +67120,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 9.9%. -65: The balanceable part of the MD step is 48%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 4.8%. +65: Average load imbalance: 16.6%. +65: The balanceable part of the MD step is 50%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 8.4%. 65: +65: NOTE: 8.4 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 50 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.190 0.048 397.1 +65: Time: 0.028 0.007 397.2 65: (ns/day) (hour/ns) -65: Performance: 16.262 1.476 +65: Performance: 110.018 0.218 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (153 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (16 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -67213,7 +67180,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -67247,20 +67214,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 29 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 38 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.275 0.072 381.6 +65: Time: 0.023 0.006 397.1 65: (ns/day) (hour/ns) -65: Performance: 10.772 2.228 +65: Performance: 134.140 0.179 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (403 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (18 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -67296,7 +67259,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -67330,20 +67293,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 43 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 20 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.387 0.101 381.6 +65: Time: 0.025 0.006 397.4 65: (ns/day) (hour/ns) -65: Performance: 7.670 3.129 +65: Performance: 123.544 0.194 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (350 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (18 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -67379,7 +67338,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 65: @@ -67413,20 +67372,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 49 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 16 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.330 0.093 353.4 +65: Time: 0.025 0.006 397.3 65: (ns/day) (hour/ns) -65: Performance: 8.332 2.881 +65: Performance: 123.445 0.194 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (236 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (18 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -67462,7 +67417,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -67496,20 +67451,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 17 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 14 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.728 0.450 384.1 +65: Time: 0.028 0.007 397.5 65: (ns/day) (hour/ns) -65: Performance: 1.729 13.885 +65: Performance: 109.898 0.218 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (757 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (38 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -67545,7 +67496,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -67579,20 +67530,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 19 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 10 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.488 0.624 398.7 +65: Time: 0.053 0.013 398.7 65: (ns/day) (hour/ns) -65: Performance: 1.246 19.261 +65: Performance: 58.790 0.408 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (1496 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (44 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -67628,7 +67575,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 65: @@ -67662,21 +67609,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 14 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 9 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.660 0.424 391.5 +65: Time: 0.026 0.006 397.2 65: (ns/day) (hour/ns) -65: Performance: 1.834 13.085 +65: Performance: 121.025 0.198 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (787 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (5845 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (37 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (254 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -67704,7 +67647,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -67723,7 +67666,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -1107649635 +65: Setting gen_seed to -9241185 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67734,26 +67677,26 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 28.4%. -65: The balanceable part of the MD step is 47%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 13.4%. +65: Average load imbalance: 11.6%. +65: The balanceable part of the MD step is 46%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 5.3%. 65: -65: NOTE: 13.4 % of the available CPU time was lost due to load imbalance +65: NOTE: 5.3 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 12 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 4.259 1.088 391.4 +65: Time: 0.023 0.006 397.2 65: (ns/day) (hour/ns) -65: Performance: 1.429 16.792 +65: Performance: 267.494 0.090 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (1381 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (10 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -67778,7 +67721,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -67797,7 +67740,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -553648133 +65: Setting gen_seed to -964691985 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67808,20 +67751,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 4.2%. -65: The balanceable part of the MD step is 36%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 1.5%. +65: Average load imbalance: 11.1%. +65: The balanceable part of the MD step is 35%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.8%. 65: 65: -65: NOTE: 59 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.283 0.071 398.1 +65: Time: 0.044 0.011 398.4 65: (ns/day) (hour/ns) -65: Performance: 21.887 1.097 +65: Performance: 142.173 0.169 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (224 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (15 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -67847,7 +67790,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -67866,7 +67809,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 1027211263 +65: Setting gen_seed to 1603272059 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67877,26 +67820,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 39.0%. -65: The balanceable part of the MD step is 27%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 10.7%. +65: Average load imbalance: 8.2%. +65: The balanceable part of the MD step is 52%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 4.2%. 65: -65: NOTE: 10.7 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 11 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.377 0.094 399.4 +65: Time: 0.025 0.006 397.3 65: (ns/day) (hour/ns) -65: Performance: 16.467 1.457 +65: Performance: 248.736 0.096 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (180 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (10 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -67921,7 +67858,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -67940,7 +67877,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -449324549 +65: Setting gen_seed to 2147482327 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -67951,32 +67888,28 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 3.6%. -65: The balanceable part of the MD step is 1%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.0%. -65: +65: Average load imbalance: 0.2%. +65: The balanceable part of the MD step is 51%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.1%. 65: -65: NOTE: 18 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 30 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.512 0.128 399.2 +65: Time: 0.023 0.006 397.0 65: (ns/day) (hour/ns) -65: Performance: 12.123 1.980 +65: Performance: 268.751 0.089 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (251 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (2037 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (9 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (45 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (25460 ms total) +65: [==========] 28 tests from 7 test suites ran. (1542 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 25.57 sec +65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 1.56 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -68003,7 +67936,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 66: @@ -68019,7 +67952,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to 2146368471 +66: Setting the LD random seed to -77864962 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -68052,11 +67985,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.153 0.076 199.8 +66: Time: 0.045 0.023 199.7 66: (ns/day) (hour/ns) -66: Performance: 454.233 0.053 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (186 ms) -66: [----------] 1 test from DispersionCorrectionTest (186 ms total) +66: Performance: 1530.589 0.016 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (46 ms) +66: [----------] 1 test from DispersionCorrectionTest (46 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -68070,7 +68003,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 66: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 @@ -68086,7 +68019,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to 1836109694 +66: Setting the LD random seed to -750009690 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -68113,11 +68046,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.160 0.080 199.5 +66: Time: 1.546 0.773 200.0 66: (ns/day) (hour/ns) -66: Performance: 23.674 1.014 -66: [ OK ] OriresTest.OriresCanRun (1869 ms) -66: [----------] 1 test from OriresTest (1869 ms total) +66: Performance: 2.459 9.762 +66: [ OK ] OriresTest.OriresCanRun (1117 ms) +66: [----------] 1 test from OriresTest (1117 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -68137,7 +68070,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -68150,7 +68083,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to 784875233 +66: Setting the LD random seed to -1075319305 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -68168,18 +68101,14 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 1 % of the run time was spent in domain decomposition, -66: 17 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.145 0.073 199.5 +66: Time: 1.612 0.806 200.0 66: (ns/day) (hour/ns) -66: Performance: 62.259 0.385 +66: Performance: 5.629 4.264 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1725 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (1398 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -68211,7 +68140,7 @@ 66: 66: 66: There were 4 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -68224,7 +68153,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -8650768 +66: Setting the LD random seed to -603980301 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -68241,18 +68170,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.133 0.067 199.7 +66: Time: 0.903 0.451 200.0 66: (ns/day) (hour/ns) -66: Performance: 68.170 0.352 +66: Performance: 10.047 2.389 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (887 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (2613 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (658 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (2056 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (5298 ms total) +66: [==========] 5 tests from 3 test suites ran. (3272 ms total) 66: [ PASSED ] 5 tests. -66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 5.35 sec +66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 3.28 sec test 67 Start 67: Minimize1RankTests @@ -68292,7 +68221,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68313,9 +68242,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -4.7991047e+01 -67: Maximum force = 1.8629713e+02 on atom 13 -67: Norm of force = 8.7721867e+01 +67: Potential Energy = -4.7991062e+01 +67: Maximum force = 1.8629750e+02 on atom 13 +67: Norm of force = 8.7721970e+01 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -68324,7 +68253,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (1536 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (198 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68355,7 +68284,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68369,7 +68298,7 @@ 67: Polak-Ribiere Conjugate Gradients: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 4 -67: F-max = 3.02331e+02 on atom 3 +67: F-max = 3.02330e+02 on atom 3 67: F-Norm = 1.18024e+02 67: 67: @@ -68379,9 +68308,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -5.5862484e+01 -67: Maximum force = 4.2726132e+02 on atom 13 -67: Norm of force = 1.8452547e+02 +67: Potential Energy = -5.5862370e+01 +67: Maximum force = 4.2727301e+02 on atom 13 +67: Norm of force = 1.8452934e+02 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -68390,7 +68319,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (2364 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (197 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -68422,7 +68351,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68443,9 +68372,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.1937714e+02 -67: Maximum force = 9.9988643e+03 on atom 9 -67: Norm of force = 4.6166996e+03 +67: Potential Energy = 3.1937723e+02 +67: Maximum force = 9.9988623e+03 on atom 9 +67: Norm of force = 4.6166987e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -68456,7 +68385,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (461 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (50 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -68492,7 +68421,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68516,9 +68445,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.5174426e+02 -67: Maximum force = 7.4208862e+03 on atom 9 -67: Norm of force = 3.5692992e+03 +67: Potential Energy = 1.5174380e+02 +67: Maximum force = 7.4208838e+03 on atom 9 +67: Norm of force = 3.5693002e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -68529,7 +68458,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (261 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -68567,7 +68496,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -68590,9 +68519,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.5698431e+02 -67: Maximum force = 4.5699695e+02 on atom 17 -67: Norm of force = 1.8327127e+02 +67: Potential Energy = -1.5698462e+02 +67: Maximum force = 4.5705045e+02 on atom 17 +67: Norm of force = 1.8327341e+02 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -68611,7 +68540,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (55 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (8 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -68653,7 +68582,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -68669,8 +68598,8 @@ 67: Polak-Ribiere Conjugate Gradients: 67: Tolerance (Fmax) = 1.00000e+01 67: Number of steps = 4 -67: F-max = 1.06801e+03 on atom 28 -67: F-Norm = 4.26922e+02 +67: F-max = 1.06799e+03 on atom 28 +67: F-Norm = 4.26916e+02 67: 67: 67: Energy minimization reached the maximum number of steps before the forces @@ -68679,9 +68608,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.6941071e+02 -67: Maximum force = 2.1830020e+02 on atom 17 -67: Norm of force = 7.9207704e+01 +67: Potential Energy = -1.6941095e+02 +67: Maximum force = 2.1832568e+02 on atom 17 +67: Norm of force = 7.9213569e+01 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -68700,8 +68629,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (92 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (4772 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (513 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -68727,7 +68656,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68754,7 +68683,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (44 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (3 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -68778,7 +68707,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68808,7 +68737,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (79 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (3 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -68838,7 +68767,7 @@ 67: There were 3 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -68872,7 +68801,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (35 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -68904,7 +68833,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68936,7 +68865,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (384 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (47 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -68968,7 +68897,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -68992,9 +68921,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.5625757e+02 -67: Maximum force = 7.5018242e+03 on atom 9 -67: Norm of force = 3.6139019e+03 +67: Potential Energy = 1.5625763e+02 +67: Maximum force = 7.5018252e+03 on atom 9 +67: Norm of force = 3.6139025e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -69003,7 +68932,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (427 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69041,7 +68970,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -69077,9 +69006,9 @@ 67: 67: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 67: but did not reach the requested Fmax < 10. -67: Potential Energy = 5.6111731e+02 -67: Maximum force = 1.2685497e+04 on atom 10 -67: Norm of force = 6.0643635e+03 +67: Potential Energy = 5.6111725e+02 +67: Maximum force = 1.2685491e+04 on atom 10 +67: Norm of force = 6.0643622e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -69088,13 +69017,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (375 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1348 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (49 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (156 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 12 tests from 2 test suites ran. (6557 ms total) +67: [==========] 12 tests from 2 test suites ran. (706 ms total) 67: [ PASSED ] 12 tests. -67/87 Test #67: Minimize1RankTests ........................ Passed 6.68 sec +67/87 Test #67: Minimize1RankTests ........................ Passed 0.72 sec test 68 Start 68: Minimize2RankTests @@ -69134,7 +69063,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69155,9 +69084,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -4.7991032e+01 -68: Maximum force = 1.8629765e+02 on atom 13 -68: Norm of force = 8.7722064e+01 +68: Potential Energy = -4.7990963e+01 +68: Maximum force = 1.8629601e+02 on atom 13 +68: Norm of force = 8.7721907e+01 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 68: @@ -69166,7 +69095,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (2424 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (197 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -69197,7 +69126,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69221,9 +69150,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -5.5862144e+01 -68: Maximum force = 4.2727667e+02 on atom 13 -68: Norm of force = 1.8453053e+02 +68: Potential Energy = -5.5862366e+01 +68: Maximum force = 4.2726111e+02 on atom 13 +68: Norm of force = 1.8452509e+02 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 68: @@ -69232,7 +69161,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1216 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (194 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -69264,7 +69193,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69285,9 +69214,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 3.1937704e+02 -68: Maximum force = 9.9988633e+03 on atom 9 -68: Norm of force = 4.6166993e+03 +68: Potential Energy = 3.1937708e+02 +68: Maximum force = 9.9988643e+03 on atom 9 +68: Norm of force = 4.6166990e+03 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 68: @@ -69298,7 +69227,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (371 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (51 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -69334,7 +69263,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69358,9 +69287,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 1.5174426e+02 -68: Maximum force = 7.4208862e+03 on atom 9 -68: Norm of force = 3.5692992e+03 +68: Potential Energy = 1.5174432e+02 +68: Maximum force = 7.4208867e+03 on atom 9 +68: Norm of force = 3.5692995e+03 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 68: @@ -69371,7 +69300,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (1371 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (49 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -69409,7 +69338,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -69432,9 +69361,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -1.5698425e+02 -68: Maximum force = 4.5699695e+02 on atom 17 -68: Norm of force = 1.8327127e+02 +68: Potential Energy = -1.5698450e+02 +68: Maximum force = 4.5703421e+02 on atom 17 +68: Norm of force = 1.8327605e+02 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -69453,7 +69382,7 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (915 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69495,7 +69424,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -69511,8 +69440,8 @@ 68: Polak-Ribiere Conjugate Gradients: 68: Tolerance (Fmax) = 1.00000e+01 68: Number of steps = 4 -68: F-max = 1.06801e+03 on atom 28 -68: F-Norm = 4.26922e+02 +68: F-max = 1.06799e+03 on atom 28 +68: F-Norm = 4.26916e+02 68: 68: 68: Energy minimization reached the maximum number of steps before the forces @@ -69521,9 +69450,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -1.6941101e+02 -68: Maximum force = 2.1832886e+02 on atom 17 -68: Norm of force = 7.9206610e+01 +68: Potential Energy = -1.6941095e+02 +68: Maximum force = 2.1832578e+02 on atom 17 +68: Norm of force = 7.9213586e+01 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -69542,8 +69471,8 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (300 ms) -68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (6601 ms total) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (511 ms total) 68: 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -69569,7 +69498,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69596,7 +69525,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (325 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -69620,7 +69549,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69650,7 +69579,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (263 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -69685,7 +69614,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (17 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -69717,7 +69646,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69749,7 +69678,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (714 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (51 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -69781,7 +69710,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -69805,7 +69734,7 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 1.5625761e+02 +68: Potential Energy = 1.5625764e+02 68: Maximum force = 7.5018237e+03 on atom 9 68: Norm of force = 3.6139019e+03 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file @@ -69816,7 +69745,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (427 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (48 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -69861,13 +69790,13 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (325 ms) -68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (2075 ms total) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (47 ms) +68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (158 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 2 test suites ran. (9156 ms total) +68: [==========] 12 tests from 2 test suites ran. (713 ms total) 68: [ PASSED ] 12 tests. -68/87 Test #68: Minimize2RankTests ........................ Passed 9.27 sec +68/87 Test #68: Minimize2RankTests ........................ Passed 0.73 sec test 69 Start 69: MdrunNonIntegratorTests @@ -69888,9 +69817,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 41.331 41.3314 0.0288 0.0152 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (52 ms) -69: [----------] 1 test from NonbondedBenchTest (52 ms total) +69: Ewald all geom. 4xM 10.503 10.5028 0.1133 0.0600 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (15 ms) +69: [----------] 1 test from NonbondedBenchTest (15 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -69912,7 +69841,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69942,10 +69871,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.102 0.051 199.5 +69: Time: 0.015 0.008 199.2 69: (ns/day) (hour/ns) -69: Performance: 28.773 0.834 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 194.193 0.124 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -69961,15 +69890,18 @@ 69: trr version: GMX_trn_file (single precision) 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.018 0.009 198.6 +69: Time: 0.001 0.000 192.5 69: (ns/day) (hour/ns) -69: Performance: 160.411 0.150 +69: Performance: 3997.790 0.006 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (110 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (13 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -69989,7 +69921,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70019,10 +69951,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.074 0.037 199.7 +69: Time: 0.015 0.008 199.5 69: (ns/day) (hour/ns) -69: Performance: 39.492 0.608 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 195.283 0.123 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70037,18 +69969,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.6 +69: Time: 0.001 0.000 191.6 69: (ns/day) (hour/ns) -69: Performance: 1792.433 0.013 +69: Performance: 4470.678 0.005 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (86 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (13 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -70063,7 +69995,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 69: @@ -70094,10 +70026,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.083 0.042 199.4 +69: Time: 0.013 0.007 199.3 69: (ns/day) (hour/ns) -69: Performance: 35.168 0.682 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 217.297 0.110 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 69: @@ -70113,18 +70045,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.8 +69: Time: 0.001 0.000 192.7 69: (ns/day) (hour/ns) -69: Performance: 1703.233 0.014 +69: Performance: 4066.398 0.006 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (97 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (12 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -70139,7 +70071,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 69: @@ -70170,10 +70102,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.018 195.3 +69: Time: 0.013 0.007 199.3 69: (ns/day) (hour/ns) -69: Performance: 80.565 0.298 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 224.774 0.107 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 69: @@ -70189,18 +70121,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.4 +69: Time: 0.001 0.000 192.4 69: (ns/day) (hour/ns) -69: Performance: 1479.489 0.016 +69: Performance: 4096.139 0.006 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (35 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (12 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -70227,7 +70159,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70259,10 +70191,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.204 0.102 199.7 +69: Time: 0.012 0.006 198.8 69: (ns/day) (hour/ns) -69: Performance: 14.348 1.673 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 239.758 0.100 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70277,15 +70209,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.010 0.005 197.1 +69: Time: 0.001 0.000 192.2 69: (ns/day) (hour/ns) -69: Performance: 284.725 0.084 +69: Performance: 4087.985 0.006 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (1433 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (215 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -70312,7 +70247,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70343,14 +70278,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 11 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.152 0.076 199.8 +69: Time: 0.026 0.013 199.7 69: (ns/day) (hour/ns) -69: Performance: 19.294 1.244 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 114.337 0.210 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -70365,18 +70297,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 22 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 194.5 +69: Time: 0.001 0.000 191.9 69: (ns/day) (hour/ns) -69: Performance: 1255.215 0.019 +69: Performance: 4156.946 0.006 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (1357 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (209 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -70398,7 +70330,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 69: @@ -70431,10 +70363,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.122 0.061 199.7 +69: Time: 0.019 0.010 199.3 69: (ns/day) (hour/ns) -69: Performance: 24.093 0.996 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 153.961 0.156 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 69: @@ -70450,18 +70382,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 27 % of the run time was spent in pair search, +69: NOTE: 20 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 190.7 +69: Time: 0.001 0.000 192.5 69: (ns/day) (hour/ns) -69: Performance: 1387.521 0.017 +69: Performance: 3779.505 0.006 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (1428 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (218 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -70483,7 +70415,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 69: @@ -70516,10 +70448,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.221 0.111 199.7 +69: Time: 0.022 0.011 199.4 69: (ns/day) (hour/ns) -69: Performance: 13.257 1.810 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 131.051 0.183 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 69: @@ -70535,18 +70467,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 94 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 199.1 +69: Time: 0.001 0.000 192.6 69: (ns/day) (hour/ns) -69: Performance: 83.483 0.287 +69: Performance: 3918.953 0.006 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (1107 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (216 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -70586,7 +70518,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70630,10 +70562,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.110 0.055 199.4 +69: Time: 0.016 0.008 199.0 69: (ns/day) (hour/ns) -69: Performance: 26.541 0.904 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 184.775 0.130 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70650,18 +70582,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 193.6 +69: Time: 0.001 0.001 194.5 69: (ns/day) (hour/ns) -69: Performance: 847.166 0.028 +69: Performance: 2506.344 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (202 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (20 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -70701,7 +70633,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70745,10 +70677,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.050 0.025 199.1 +69: Time: 0.013 0.007 198.8 69: (ns/day) (hour/ns) -69: Performance: 58.079 0.413 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 218.082 0.110 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -70765,15 +70697,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 18 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.015 0.008 198.1 +69: Time: 0.001 0.001 194.5 69: (ns/day) (hour/ns) -69: Performance: 188.087 0.128 +69: Performance: 2482.109 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (84 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (18 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -70807,7 +70742,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 69: @@ -70851,13 +70786,11 @@ 69: 69: Writing final coordinates. 69: -69: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.104 0.052 199.3 +69: Time: 0.014 0.007 199.0 69: (ns/day) (hour/ns) -69: Performance: 28.286 0.848 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 206.447 0.116 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 69: @@ -70875,18 +70808,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 36 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.069 0.034 199.4 +69: Time: 0.001 0.001 192.7 69: (ns/day) (hour/ns) -69: Performance: 42.592 0.563 +69: Performance: 2285.087 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (604 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (86 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -70920,7 +70853,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 69: @@ -70965,10 +70898,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.342 0.171 199.9 +69: Time: 0.016 0.008 199.1 69: (ns/day) (hour/ns) -69: Performance: 8.588 2.794 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 184.047 0.130 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 69: @@ -70986,19 +70919,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 190.0 +69: Time: 0.001 0.001 194.4 69: (ns/day) (hour/ns) -69: Performance: 721.634 0.033 +69: Performance: 2389.679 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (493 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (7042 ms total) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (45 ms) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (1083 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -71028,7 +70961,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71065,13 +70998,11 @@ 69: 69: Writing final coordinates. 69: -69: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.175 0.088 199.5 +69: Time: 0.018 0.009 198.9 69: (ns/day) (hour/ns) -69: Performance: 16.781 1.430 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 160.269 0.150 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71086,18 +71017,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 166.0 +69: Time: 0.001 0.001 185.4 69: (ns/day) (hour/ns) -69: Performance: 765.767 0.031 +69: Performance: 1867.979 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (218 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (20 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -71125,7 +71056,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71163,10 +71094,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.128 0.064 199.0 +69: Time: 0.016 0.008 198.8 69: (ns/day) (hour/ns) -69: Performance: 22.834 1.051 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 183.805 0.131 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71181,15 +71112,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 15 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.021 14.0 +69: Time: 0.001 0.001 164.7 69: (ns/day) (hour/ns) -69: Performance: 68.583 0.350 +69: Performance: 1730.504 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (259 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -71217,7 +71151,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71255,10 +71189,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.111 0.056 199.4 +69: Time: 0.019 0.010 199.0 69: (ns/day) (hour/ns) -69: Performance: 26.438 0.908 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 152.547 0.157 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71273,18 +71207,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 151.3 +69: Time: 0.001 0.001 186.1 69: (ns/day) (hour/ns) -69: Performance: 768.441 0.031 +69: Performance: 1956.987 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (164 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (21 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -71312,7 +71246,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71350,10 +71284,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.058 0.029 199.1 +69: Time: 0.019 0.009 199.0 69: (ns/day) (hour/ns) -69: Performance: 50.681 0.474 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 155.708 0.154 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71368,18 +71302,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 147.6 +69: Time: 0.001 0.001 186.0 69: (ns/day) (hour/ns) -69: Performance: 692.980 0.035 +69: Performance: 1955.123 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (70 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (20 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -71407,7 +71341,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71445,10 +71379,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.064 0.032 198.7 +69: Time: 0.017 0.009 198.9 69: (ns/day) (hour/ns) -69: Performance: 45.832 0.524 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 168.894 0.142 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71463,18 +71397,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 149.1 +69: Time: 0.001 0.001 185.9 69: (ns/day) (hour/ns) -69: Performance: 722.396 0.033 +69: Performance: 1956.365 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (94 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (20 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -71502,7 +71436,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71539,14 +71473,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 29 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.142 0.071 199.2 +69: Time: 0.017 0.009 198.9 69: (ns/day) (hour/ns) -69: Performance: 20.651 1.162 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 168.161 0.143 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71561,15 +71492,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.020 0.011 189.6 +69: Time: 0.001 0.001 185.2 69: (ns/day) (hour/ns) -69: Performance: 137.988 0.174 +69: Performance: 1854.483 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (139 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (20 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -71597,7 +71531,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71635,10 +71569,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.053 0.027 198.7 +69: Time: 0.018 0.009 198.9 69: (ns/day) (hour/ns) -69: Performance: 55.022 0.436 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 158.917 0.151 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71653,18 +71587,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 153.9 +69: Time: 0.001 0.001 185.1 69: (ns/day) (hour/ns) -69: Performance: 685.348 0.035 +69: Performance: 1920.983 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (75 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (21 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -71692,7 +71626,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71730,10 +71664,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.059 0.029 198.8 +69: Time: 0.018 0.009 198.9 69: (ns/day) (hour/ns) -69: Performance: 49.815 0.482 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 159.370 0.151 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71748,18 +71682,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 175.2 +69: Time: 0.001 0.001 184.7 69: (ns/day) (hour/ns) -69: Performance: 809.327 0.030 +69: Performance: 1952.026 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (69 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (20 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -71787,7 +71721,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71825,10 +71759,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.157 0.079 199.5 +69: Time: 0.020 0.010 199.0 69: (ns/day) (hour/ns) -69: Performance: 18.650 1.287 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 148.405 0.162 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71843,18 +71777,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 174.5 +69: Time: 0.001 0.001 186.0 69: (ns/day) (hour/ns) -69: Performance: 871.248 0.028 +69: Performance: 1945.860 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (141 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (21 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -71882,7 +71816,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71920,10 +71854,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.113 0.057 199.3 +69: Time: 0.016 0.008 198.7 69: (ns/day) (hour/ns) -69: Performance: 25.983 0.924 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 185.756 0.129 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -71938,18 +71872,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 146.2 +69: Time: 0.001 0.001 186.0 69: (ns/day) (hour/ns) -69: Performance: 749.099 0.032 +69: Performance: 1954.503 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (177 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (19 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -71977,7 +71911,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72015,10 +71949,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.091 0.046 199.1 +69: Time: 0.015 0.008 198.7 69: (ns/day) (hour/ns) -69: Performance: 32.103 0.748 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 188.767 0.127 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72033,15 +71967,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.052 0.026 197.8 +69: Time: 0.001 0.001 184.7 69: (ns/day) (hour/ns) -69: Performance: 56.285 0.426 +69: Performance: 1961.348 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (120 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (19 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -72069,7 +72006,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72106,14 +72043,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 39 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.233 0.117 199.9 +69: Time: 0.021 0.010 199.5 69: (ns/day) (hour/ns) -69: Performance: 12.579 1.908 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 142.474 0.168 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72128,18 +72062,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 58 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.082 0.041 198.8 +69: Time: 0.001 0.001 185.8 69: (ns/day) (hour/ns) -69: Performance: 35.487 0.676 +69: Performance: 1969.499 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (372 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (21 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -72167,7 +72101,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72205,10 +72139,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.169 0.084 199.7 +69: Time: 0.021 0.010 199.6 69: (ns/day) (hour/ns) -69: Performance: 17.390 1.380 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 140.217 0.171 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72223,15 +72157,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.010 31.4 +69: Time: 0.001 0.001 184.8 69: (ns/day) (hour/ns) -69: Performance: 145.407 0.165 +69: Performance: 1950.790 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (227 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (22 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -72259,7 +72196,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72296,14 +72233,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 18 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.232 0.116 199.8 +69: Time: 0.022 0.011 199.6 69: (ns/day) (hour/ns) -69: Performance: 12.650 1.897 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 132.000 0.182 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72318,18 +72252,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 158.5 +69: Time: 0.001 0.001 185.4 69: (ns/day) (hour/ns) -69: Performance: 633.415 0.038 +69: Performance: 1866.281 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (298 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (22 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -72357,7 +72291,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72395,10 +72329,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.161 0.081 199.8 +69: Time: 0.022 0.011 199.7 69: (ns/day) (hour/ns) -69: Performance: 18.241 1.316 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 131.143 0.183 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72413,18 +72347,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 148.5 +69: Time: 0.001 0.001 186.0 69: (ns/day) (hour/ns) -69: Performance: 730.447 0.033 +69: Performance: 1945.246 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (252 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (22 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -72452,7 +72386,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72490,10 +72424,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.209 0.105 199.7 +69: Time: 0.022 0.011 199.7 69: (ns/day) (hour/ns) -69: Performance: 14.038 1.710 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 135.261 0.177 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72508,18 +72442,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 145.9 +69: Time: 0.001 0.001 184.6 69: (ns/day) (hour/ns) -69: Performance: 673.068 0.036 +69: Performance: 1933.645 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (210 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (22 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -72547,7 +72481,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72585,10 +72519,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.089 0.044 199.5 +69: Time: 0.020 0.010 199.6 69: (ns/day) (hour/ns) -69: Performance: 33.081 0.725 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 149.261 0.161 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72603,18 +72537,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 156.5 +69: Time: 0.001 0.001 186.0 69: (ns/day) (hour/ns) -69: Performance: 696.112 0.034 +69: Performance: 1947.090 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (101 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (21 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -72642,7 +72576,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72680,10 +72614,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.088 0.044 199.2 +69: Time: 0.021 0.011 199.6 69: (ns/day) (hour/ns) -69: Performance: 33.095 0.725 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 137.186 0.175 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72698,18 +72632,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 138.8 +69: Time: 0.001 0.001 184.7 69: (ns/day) (hour/ns) -69: Performance: 663.643 0.036 +69: Performance: 1939.123 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (80 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (22 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -72737,7 +72671,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72775,10 +72709,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.097 0.048 199.6 +69: Time: 0.023 0.011 199.7 69: (ns/day) (hour/ns) -69: Performance: 30.319 0.792 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 128.579 0.187 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72793,15 +72727,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 21 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.028 0.014 196.5 +69: Time: 0.002 0.001 185.7 69: (ns/day) (hour/ns) -69: Performance: 101.513 0.236 +69: Performance: 1726.624 0.014 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (122 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (22 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -72829,7 +72766,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72867,10 +72804,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.128 0.064 199.7 +69: Time: 0.025 0.013 199.7 69: (ns/day) (hour/ns) -69: Performance: 22.836 1.051 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 115.287 0.208 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72885,18 +72822,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 69 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.012 0.007 181.8 +69: Time: 0.001 0.001 185.3 69: (ns/day) (hour/ns) -69: Performance: 224.413 0.107 +69: Performance: 1830.242 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (182 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (24 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -72924,7 +72861,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72962,10 +72899,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.133 0.066 199.7 +69: Time: 0.030 0.015 199.7 69: (ns/day) (hour/ns) -69: Performance: 22.096 1.086 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 98.694 0.243 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -72980,18 +72917,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 82 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.024 0.013 189.5 +69: Time: 0.001 0.001 186.0 69: (ns/day) (hour/ns) -69: Performance: 116.488 0.206 +69: Performance: 1952.026 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (169 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (26 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -73019,7 +72956,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -73057,10 +72994,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.096 0.048 199.7 +69: Time: 0.030 0.015 199.7 69: (ns/day) (hour/ns) -69: Performance: 30.689 0.782 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 99.331 0.242 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -73075,18 +73012,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 168.2 +69: Time: 0.001 0.001 184.3 69: (ns/day) (hour/ns) -69: Performance: 898.177 0.027 +69: Performance: 1960.724 0.012 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (101 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (26 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -73108,7 +73045,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73147,10 +73084,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.095 0.048 199.5 +69: Time: 0.019 0.010 199.0 69: (ns/day) (hour/ns) -69: Performance: 30.687 0.782 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 154.154 0.156 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73166,18 +73103,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 11 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.002 148.6 +69: Time: 0.001 0.001 184.7 69: (ns/day) (hour/ns) -69: Performance: 927.381 0.026 +69: Performance: 1913.228 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (249 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -73199,7 +73136,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73238,10 +73175,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.095 0.047 199.3 +69: Time: 0.022 0.011 199.2 69: (ns/day) (hour/ns) -69: Performance: 30.944 0.776 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 135.567 0.177 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73257,18 +73194,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 156.3 +69: Time: 0.001 0.001 184.9 69: (ns/day) (hour/ns) -69: Performance: 669.703 0.036 +69: Performance: 1910.262 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (124 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (30 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -73290,7 +73227,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73329,10 +73266,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.108 0.054 199.4 +69: Time: 0.019 0.009 199.0 69: (ns/day) (hour/ns) -69: Performance: 27.064 0.887 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 156.754 0.153 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73348,15 +73285,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.014 0.007 191.7 +69: Time: 0.001 0.001 185.5 69: (ns/day) (hour/ns) -69: Performance: 207.246 0.116 +69: Performance: 1830.786 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (151 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -73378,7 +73318,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73417,10 +73357,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.071 0.036 199.3 +69: Time: 0.019 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 41.152 0.583 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 151.437 0.158 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73436,18 +73376,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 153.7 +69: Time: 0.001 0.001 185.3 69: (ns/day) (hour/ns) -69: Performance: 672.334 0.036 +69: Performance: 1875.371 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (137 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (29 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -73469,7 +73409,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73508,10 +73448,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.064 0.032 199.4 +69: Time: 0.023 0.012 199.2 69: (ns/day) (hour/ns) -69: Performance: 45.661 0.526 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 127.554 0.188 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73527,18 +73467,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 154.3 +69: Time: 0.001 0.001 185.0 69: (ns/day) (hour/ns) -69: Performance: 648.074 0.037 +69: Performance: 1890.913 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (131 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (30 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -73560,7 +73500,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73599,10 +73539,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.120 0.060 199.6 +69: Time: 0.023 0.011 199.2 69: (ns/day) (hour/ns) -69: Performance: 24.436 0.982 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 129.207 0.186 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73622,14 +73562,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 153.4 +69: Time: 0.001 0.001 185.1 69: (ns/day) (hour/ns) -69: Performance: 613.361 0.039 +69: Performance: 1884.550 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (209 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (30 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -73651,7 +73591,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73690,10 +73630,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.069 0.035 199.1 +69: Time: 0.019 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 42.437 0.566 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 151.240 0.159 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73709,18 +73649,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 88 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.019 193.7 +69: Time: 0.001 0.001 185.0 69: (ns/day) (hour/ns) -69: Performance: 78.728 0.305 +69: Performance: 1892.074 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (117 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (29 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -73742,7 +73682,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73781,10 +73721,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.060 0.030 199.2 +69: Time: 0.021 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 48.988 0.490 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 141.796 0.169 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73800,18 +73740,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 15 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 144.9 +69: Time: 0.001 0.001 185.3 69: (ns/day) (hour/ns) -69: Performance: 611.777 0.039 +69: Performance: 1842.283 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (103 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (29 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -73833,7 +73773,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73872,10 +73812,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.078 0.039 199.0 +69: Time: 0.026 0.013 199.3 69: (ns/day) (hour/ns) -69: Performance: 37.563 0.639 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 114.735 0.209 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73891,15 +73831,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 19 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.014 22.3 +69: Time: 0.002 0.001 185.6 69: (ns/day) (hour/ns) -69: Performance: 102.925 0.233 +69: Performance: 1785.679 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (155 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (31 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -73921,7 +73864,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73959,13 +73902,11 @@ 69: 69: Writing final coordinates. 69: -69: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.112 0.056 199.4 +69: Time: 0.020 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 26.130 0.918 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 143.080 0.168 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -73981,18 +73922,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 17 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 171.2 +69: Time: 0.001 0.001 184.9 69: (ns/day) (hour/ns) -69: Performance: 721.465 0.033 +69: Performance: 1900.245 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (277 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (29 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -74014,7 +73955,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -74053,10 +73994,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.113 0.057 199.4 +69: Time: 0.020 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 25.981 0.924 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 148.227 0.162 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 69: @@ -74072,21 +74013,24 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 17 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.015 191.8 +69: Time: 0.001 0.001 185.0 69: (ns/day) (hour/ns) -69: Performance: 98.849 0.243 +69: Performance: 1897.319 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (200 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (5509 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (29 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (815 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 46 tests from 3 test suites ran. (13112 ms total) +69: [==========] 46 tests from 3 test suites ran. (1950 ms total) 69: [ PASSED ] 46 tests. -69/87 Test #69: MdrunNonIntegratorTests ................... Passed 13.21 sec +69/87 Test #69: MdrunNonIntegratorTests ................... Passed 1.96 sec test 70 Start 70: MdrunTpiTests @@ -74099,7 +74043,7 @@ 70: [ RUN ] Simple/TpiTest.ReproducesOutput/0 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: TPI is not implemented for GPUs. 70: @@ -74124,11 +74068,11 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (1347 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (208 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: TPI is not implemented for GPUs. 70: @@ -74153,13 +74097,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (1285 ms) -70: [----------] 2 tests from Simple/TpiTest (2633 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (188 ms) +70: [----------] 2 tests from Simple/TpiTest (397 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (2820 ms total) +70: [==========] 2 tests from 1 test suite ran. (415 ms total) 70: [ PASSED ] 2 tests. -70/87 Test #70: MdrunTpiTests ............................. Passed 2.90 sec +70/87 Test #70: MdrunTpiTests ............................. Passed 0.43 sec test 71 Start 71: MdrunMpiTests @@ -74191,7 +74135,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74207,19 +74151,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 57 % of the run time was spent in domain decomposition, -71: 0 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in domain decomposition, +71: 13 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 25 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.276 0.069 399.4 +71: Time: 0.001 0.000 379.1 71: (ns/day) (hour/ns) -71: Performance: 1.250 19.193 +71: Performance: 309.733 0.077 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2142429111 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -123561319 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74228,7 +74169,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.OneQuantumMol (183 ms) +71: [ OK ] MimicTest.OneQuantumMol (5 ms) 71: [ RUN ] MimicTest.AllQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -74251,7 +74192,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74267,16 +74208,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 19 % of the run time was spent in domain decomposition, -71: 11 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in domain decomposition, +71: 12 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 386.8 +71: Time: 0.001 0.000 378.0 71: (ns/day) (hour/ns) -71: Performance: 135.624 0.177 +71: Performance: 343.985 0.070 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1943977820 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -973086233 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74285,7 +74226,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.AllQuantumMol (107 ms) +71: [ OK ] MimicTest.AllQuantumMol (4 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -74308,7 +74249,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74324,16 +74265,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 19 % of the run time was spent in domain decomposition, +71: NOTE: 17 % of the run time was spent in domain decomposition, 71: 10 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 388.2 +71: Time: 0.001 0.000 378.7 71: (ns/day) (hour/ns) -71: Performance: 126.510 0.190 +71: Performance: 335.079 0.072 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1544620865 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1174410501 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -74342,7 +74283,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.TwoQuantumMol (80 ms) +71: [ OK ] MimicTest.TwoQuantumMol (4 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -74365,7 +74306,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74382,18 +74323,15 @@ 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: 71: NOTE: 15 % of the run time was spent in domain decomposition, -71: 9 % of the run time was spent in pair search, +71: 13 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 5 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.001 381.6 +71: Time: 0.001 0.000 385.7 71: (ns/day) (hour/ns) -71: Performance: 79.558 0.302 +71: Performance: 228.060 0.105 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -138438195 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1971221713 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -74410,8 +74348,8 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.BondCuts (121 ms) -71: [----------] 4 tests from MimicTest (492 ms total) +71: [ OK ] MimicTest.BondCuts (10 ms) +71: [----------] 4 tests from MimicTest (24 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 71: Generating 1-4 interactions: fudge = 0.5 @@ -74454,7 +74392,7 @@ 71: 71: 71: There was 1 NOTE -71: Setting the LD random seed to -553927285 +71: Setting the LD random seed to 2122186115 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74463,7 +74401,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -650387989 +71: Setting the LD random seed to 1994365429 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74480,7 +74418,7 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 1544024504 +71: Setting the LD random seed to 1610611485 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74495,7 +74433,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -302565665 +71: Setting the LD random seed to -1074700545 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -74519,7 +74457,7 @@ 71: 71: This run will generate roughly 0 Mb of data 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74538,20 +74476,25 @@ 71: 71: Dynamic load balancing report: 71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 6.5%. -71: The balanceable part of the MD step is 41%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 2.7%. +71: Average load imbalance: 10.2%. +71: The balanceable part of the MD step is 52%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 5.3%. 71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 71: +71: NOTE: 5.3 % of the available CPU time was lost due to load imbalance +71: in the domain decomposition. +71: You can consider manually changing the decomposition (option -dd); +71: e.g. by using fewer domains along the box dimension in which there is +71: considerable inhomogeneity in the simulated system. 71: -71: NOTE: 42 % of the run time was spent communicating energies, +71: NOTE: 43 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.106 0.032 331.4 +71: Time: 0.024 0.006 398.0 71: (ns/day) (hour/ns) -71: Performance: 56.908 0.422 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (167 ms) +71: Performance: 299.164 0.080 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (8 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74566,7 +74509,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 71: @@ -74583,18 +74526,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 11 % of the run time was spent in domain decomposition, -71: 0 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: -71: NOTE: 14 % of the run time was spent communicating energies, +71: NOTE: 42 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 3.733 0.967 386.0 +71: Time: 0.018 0.005 396.6 71: (ns/day) (hour/ns) -71: Performance: 1.876 12.792 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (1754 ms) +71: Performance: 402.483 0.060 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (6 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74609,7 +74548,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74628,21 +74567,21 @@ 71: 71: Dynamic load balancing report: 71: DLB was off during the run due to low measured imbalance. -71: Average load imbalance: 2.6%. -71: The balanceable part of the MD step is 1%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 0.0%. +71: Average load imbalance: 5.1%. +71: The balanceable part of the MD step is 10%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.5%. 71: 71: -71: NOTE: 5 % of the run time was spent communicating energies, +71: NOTE: 25 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.619 0.155 399.6 +71: Time: 0.032 0.008 398.5 71: (ns/day) (hour/ns) -71: Performance: 11.719 2.048 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (705 ms) +71: Performance: 229.169 0.105 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (143 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -74659,10 +74598,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.161 0.290 399.6 +71: Time: 0.041 0.010 397.9 71: (ns/day) (hour/ns) -71: Performance: 6.247 3.842 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (735 ms) +71: Performance: 174.103 0.138 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (101 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -74670,7 +74609,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -74687,16 +74626,16 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 19 % of the run time was spent communicating energies, +71: NOTE: 25 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.378 0.106 355.3 +71: Time: 0.031 0.008 398.0 71: (ns/day) (hour/ns) -71: Performance: 17.040 1.408 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (243 ms) +71: Performance: 234.910 0.102 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (21 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -74714,20 +74653,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.709 0.179 396.9 +71: Time: 0.041 0.010 397.6 71: (ns/day) (hour/ns) -71: Performance: 10.151 2.364 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (288 ms) +71: Performance: 174.048 0.138 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (22 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: 71: Cannot use two separate PME ranks when there are only two ranks total 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (3896 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (305 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 16 tests from 2 test suites ran. (4875 ms total) +71: [==========] 16 tests from 2 test suites ran. (374 ms total) 71: [ PASSED ] 10 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -74736,7 +74675,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/87 Test #71: MdrunMpiTests ............................. Passed 4.93 sec +71/87 Test #71: MdrunMpiTests ............................. Passed 0.39 sec test 72 Start 72: MdrunMultiSimTests @@ -74753,12 +74692,12 @@ 72: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (199 ms total) +72: [==========] 2 tests from 1 test suite ran. (18 ms total) 72: [ PASSED ] 2 tests. 72: 72: YOU HAVE 4 DISABLED TESTS 72: -72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.23 sec +72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.03 sec test 73 Start 73: MdrunMultiSimReplexTests @@ -74773,12 +74712,12 @@ 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (241 ms total) +73: [==========] 1 test from 1 test suite ran. (17 ms total) 73: [ PASSED ] 1 test. 73: 73: YOU HAVE 4 DISABLED TESTS 73: -73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.29 sec +73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.03 sec test 74 Start 74: MdrunMultiSimReplexEquivalenceTests @@ -74791,7 +74730,7 @@ 74: 74: YOU HAVE 10 DISABLED TESTS 74: -74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.07 sec +74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec test 75 Start 75: MdrunMpi1RankPmeTests @@ -74838,7 +74777,7 @@ 75: 75: 75: There were 3 NOTEs -75: Setting the LD random seed to -151071301 +75: Setting the LD random seed to -570755652 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -74861,7 +74800,7 @@ 75: Estimate for the relative computational load of the PME mesh part: 1.00 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -68175321 +75: Setting the LD random seed to -35793469 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -74887,7 +74826,7 @@ 75: 75: This run will generate roughly 0 Mb of data 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -74904,13 +74843,13 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.246 0.123 199.7 +75: Time: 0.025 0.013 199.5 75: (ns/day) (hour/ns) -75: Performance: 14.706 1.632 +75: Performance: 144.526 0.166 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (515 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (150 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -74926,16 +74865,12 @@ 75: 75: Writing final coordinates. 75: -75: NOTE: 26 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.135 0.068 199.7 +75: Time: 0.021 0.011 199.4 75: (ns/day) (hour/ns) -75: Performance: 26.843 0.894 +75: Performance: 172.132 0.139 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (85 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (14 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -74961,7 +74896,7 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -74976,11 +74911,11 @@ 75: 0 steps, 0.0 ps. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.053 0.026 199.0 +75: Time: 0.002 0.001 193.4 75: (ns/day) (hour/ns) -75: Performance: 3.263 7.354 +75: Performance: 68.362 0.351 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (1349 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (513 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -75061,7 +74996,7 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -75077,14 +75012,12 @@ 75: 75: Writing final coordinates. 75: -75: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.456 0.228 199.9 +75: Time: 0.025 0.012 199.5 75: (ns/day) (hour/ns) -75: Performance: 7.958 3.016 +75: Performance: 147.372 0.163 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (279 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (16 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -75101,10 +75034,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (2232 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (696 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (2486 ms total) +75: [==========] 19 tests from 1 test suite ran. (718 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -75122,7 +75055,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 2.54 sec +75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 0.73 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -75169,7 +75102,7 @@ 76: 76: 76: There were 3 NOTEs -76: Setting the LD random seed to -134369377 +76: Setting the LD random seed to -672878596 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -75192,7 +75125,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to 2146957304 +76: Setting the LD random seed to 1874394783 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -75218,7 +75151,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75236,27 +75169,24 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.6%. -76: The balanceable part of the MD step is 9%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.1%. -76: +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 17.5%. +76: The balanceable part of the MD step is 13%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 2.2%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: -76: NOTE: 13 % of the run time was spent in domain decomposition, -76: 1 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 13 % of the run time was spent communicating energies, +76: NOTE: 49 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.809 0.703 399.7 +76: Time: 1.235 0.309 399.9 76: (ns/day) (hour/ns) -76: Performance: 2.581 9.298 +76: Performance: 5.874 4.086 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (1381 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (445 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75274,21 +75204,22 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 20.7%. -76: The balanceable part of the MD step is 2%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.4%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 17.7%. +76: The balanceable part of the MD step is 12%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 2.2%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 9 % of the run time was spent communicating energies, +76: NOTE: 21 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.856 0.738 386.9 +76: Time: 0.043 0.011 398.2 76: (ns/day) (hour/ns) -76: Performance: 2.458 9.766 +76: Performance: 167.937 0.143 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (988 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (18 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75317,7 +75248,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75331,16 +75262,12 @@ 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: -76: NOTE: 45 % of the run time was spent in domain decomposition, -76: 0 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.713 0.179 399.4 +76: Time: 0.005 0.001 372.8 76: (ns/day) (hour/ns) -76: Performance: 0.484 49.585 +76: Performance: 69.636 0.345 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (2287 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (497 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75360,7 +75287,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75377,13 +75304,13 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.705 0.427 399.8 +76: Time: 0.048 0.012 397.8 76: (ns/day) (hour/ns) -76: Performance: 4.253 5.643 +76: Performance: 149.186 0.161 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (860 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (99 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75400,11 +75327,11 @@ 76: Writing final coordinates. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 1.643 0.411 399.6 +76: Time: 0.045 0.011 397.4 76: (ns/day) (hour/ns) -76: Performance: 4.414 5.438 +76: Performance: 161.461 0.149 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (519 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (16 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75430,7 +75357,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75445,11 +75372,11 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.089 0.022 395.4 +76: Time: 0.005 0.001 386.1 76: (ns/day) (hour/ns) -76: Performance: 3.857 6.223 +76: Performance: 61.825 0.388 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (1948 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (377 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75467,7 +75394,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -75485,21 +75412,22 @@ 76: 76: 76: Dynamic load balancing report: -76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 55.9%. -76: The balanceable part of the MD step is 1%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.8%. +76: DLB was turned on during the run due to measured imbalance. +76: Average load imbalance: 16.6%. +76: The balanceable part of the MD step is 12%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 2.1%. +76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 76: 76: -76: NOTE: 9 % of the run time was spent communicating energies, +76: NOTE: 22 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.809 0.703 399.9 +76: Time: 0.044 0.011 398.2 76: (ns/day) (hour/ns) -76: Performance: 2.583 9.293 +76: Performance: 164.306 0.146 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (934 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (18 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -75518,10 +75446,10 @@ 76: Non-GPU build of GROMACS. 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (8922 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (1475 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (9164 ms total) +76: [==========] 19 tests from 1 test suite ran. (1498 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -75536,7 +75464,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 9.22 sec +76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 1.51 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -75565,7 +75493,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75591,12 +75519,10 @@ 77: 77: Writing final coordinates. 77: -77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.044 0.044 99.8 +77: Time: 0.008 0.008 99.7 77: (ns/day) (hour/ns) -77: Performance: 33.132 0.724 +77: Performance: 183.046 0.131 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75615,7 +75541,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75642,9 +75568,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.018 0.018 99.6 +77: Time: 0.005 0.005 99.5 77: (ns/day) (hour/ns) -77: Performance: 82.341 0.291 +77: Performance: 300.781 0.080 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -75678,7 +75604,7 @@ 77: 77: 77: There were 5 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75705,9 +75631,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.023 0.023 99.2 +77: Time: 0.004 0.004 99.2 77: (ns/day) (hour/ns) -77: Performance: 62.588 0.383 +77: Performance: 347.115 0.069 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -75737,7 +75663,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75764,9 +75690,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.044 0.044 99.8 +77: Time: 0.005 0.005 99.5 77: (ns/day) (hour/ns) -77: Performance: 33.431 0.718 +77: Performance: 275.223 0.087 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -75796,7 +75722,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75823,9 +75749,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.029 0.029 99.7 +77: Time: 0.006 0.006 99.6 77: (ns/day) (hour/ns) -77: Performance: 50.680 0.474 +77: Performance: 245.305 0.098 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 77: @@ -75855,7 +75781,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -75882,18 +75808,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.033 0.033 99.8 +77: Time: 0.005 0.005 99.5 77: (ns/day) (hour/ns) -77: Performance: 45.043 0.533 +77: Performance: 280.703 0.085 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (347 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (347 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (55 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (55 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (572 ms total) +77: [==========] 1 test from 1 test suite ran. (73 ms total) 77: [ PASSED ] 1 test. -77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.64 sec +77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.08 sec test 78 Start 78: MdrunCoordinationBasicTests2Ranks @@ -75922,7 +75848,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -75955,17 +75881,17 @@ 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. 78: Average load imbalance: 1.5%. -78: The balanceable part of the MD step is 56%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 0.9%. +78: The balanceable part of the MD step is 54%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.8%. 78: 78: -78: NOTE: 61 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.117 0.062 187.2 +78: Time: 0.017 0.008 199.1 78: (ns/day) (hour/ns) -78: Performance: 23.501 1.021 +78: Performance: 176.600 0.136 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -75984,7 +75910,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -76015,19 +75941,20 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.8%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.8%. +78: DLB was turned on during the run due to measured imbalance. +78: Average load imbalance: 7.0%. +78: The balanceable part of the MD step is 49%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 3.5%. +78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 78: 78: -78: NOTE: 60 % of the run time was spent communicating energies, +78: NOTE: 42 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.069 0.035 198.6 +78: Time: 0.009 0.005 197.5 78: (ns/day) (hour/ns) -78: Performance: 42.526 0.564 +78: Performance: 308.964 0.078 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76061,7 +75988,7 @@ 78: 78: 78: There were 5 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -76092,20 +76019,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 4.6%. +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 3.3%. 78: The balanceable part of the MD step is 44%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.1%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: Part of the total run time spent waiting due to load imbalance: 1.4%. 78: 78: -78: NOTE: 46 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.042 0.021 199.0 +78: Time: 0.011 0.006 198.4 78: (ns/day) (hour/ns) -78: Performance: 69.261 0.347 +78: Performance: 259.952 0.092 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76135,7 +76061,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -76167,18 +76093,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.4%. -78: The balanceable part of the MD step is 46%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.5%. +78: Average load imbalance: 1.9%. +78: The balanceable part of the MD step is 43%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.8%. 78: 78: -78: NOTE: 44 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.061 0.035 175.2 +78: Time: 0.012 0.006 198.7 78: (ns/day) (hour/ns) -78: Performance: 42.409 0.566 +78: Performance: 234.283 0.102 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -76208,7 +76134,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -76239,20 +76165,19 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 6.1%. -78: The balanceable part of the MD step is 40%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 2.4%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 1.4%. +78: The balanceable part of the MD step is 42%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.6%. 78: 78: -78: NOTE: 48 % of the run time was spent communicating energies, +78: NOTE: 47 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.065 0.033 199.5 +78: Time: 0.014 0.007 198.7 78: (ns/day) (hour/ns) -78: Performance: 44.752 0.536 +78: Performance: 215.311 0.111 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 78: @@ -76282,7 +76207,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -76314,26 +76239,27 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.4%. +78: Average load imbalance: 3.6%. 78: The balanceable part of the MD step is 43%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Part of the total run time spent waiting due to load imbalance: 1.6%. 78: 78: -78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +78: NOTE: 46 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.086 0.043 198.8 +78: Time: 0.013 0.006 198.5 78: (ns/day) (hour/ns) -78: Performance: 34.121 0.703 +78: Performance: 231.597 0.104 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (620 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (620 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (66 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (66 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (824 ms total) +78: [==========] 1 test from 1 test suite ran. (83 ms total) 78: [ PASSED ] 1 test. -78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.89 sec +78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.09 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -76362,7 +76288,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76389,9 +76315,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.043 0.043 99.7 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 34.308 0.700 +79: Performance: 163.728 0.147 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76410,7 +76336,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76437,9 +76363,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.5 +79: Time: 0.004 0.004 99.3 79: (ns/day) (hour/ns) -79: Performance: 104.838 0.229 +79: Performance: 403.471 0.059 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76468,7 +76394,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76495,9 +76421,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.6 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 71.691 0.335 +79: Performance: 295.062 0.081 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76527,7 +76453,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76554,9 +76480,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.9 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 69.647 0.345 +79: Performance: 232.827 0.103 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -76586,7 +76512,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76613,9 +76539,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.2 +79: Time: 0.006 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 57.997 0.414 +79: Performance: 225.440 0.106 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -76645,7 +76571,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76672,12 +76598,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.030 99.5 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 49.770 0.482 +79: Performance: 232.827 0.103 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (255 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (59 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -76705,7 +76631,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76732,9 +76658,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.5 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 44.016 0.545 +79: Performance: 213.843 0.112 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -76761,7 +76687,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76788,9 +76714,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.8 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 42.662 0.563 +79: Performance: 322.527 0.074 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -76819,7 +76745,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76846,9 +76772,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.8 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 47.755 0.503 +79: Performance: 280.499 0.086 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -76878,7 +76804,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76905,9 +76831,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.9 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 53.271 0.451 +79: Performance: 228.483 0.105 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -76937,7 +76863,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -76963,12 +76889,10 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 55.033 0.436 +79: Performance: 243.079 0.099 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 79: @@ -76998,7 +76922,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77025,12 +76949,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 44.923 0.534 +79: Performance: 200.305 0.120 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (323 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (58 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -77050,7 +76974,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77077,9 +77001,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 40.525 0.592 +79: Performance: 209.245 0.115 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77098,7 +77022,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77125,9 +77049,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.5 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 53.014 0.453 +79: Performance: 278.244 0.086 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77148,7 +77072,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77175,9 +77099,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.6 +79: Time: 0.004 0.004 99.4 79: (ns/day) (hour/ns) -79: Performance: 58.673 0.409 +79: Performance: 339.501 0.071 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77199,7 +77123,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77226,9 +77150,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.4 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 60.149 0.399 +79: Performance: 208.572 0.115 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -77250,7 +77174,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77277,9 +77201,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.8 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 42.070 0.570 +79: Performance: 224.585 0.107 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 79: @@ -77301,7 +77225,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77328,12 +77252,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.7 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 50.054 0.479 +79: Performance: 249.953 0.096 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (280 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (58 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -77353,7 +77277,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77380,9 +77304,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.8 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 36.548 0.657 +79: Performance: 227.094 0.106 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77401,7 +77325,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77428,9 +77352,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.043 0.043 99.8 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 34.449 0.697 +79: Performance: 299.014 0.080 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77451,7 +77375,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77478,9 +77402,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.8 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 48.223 0.498 +79: Performance: 290.800 0.083 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77502,7 +77426,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77529,9 +77453,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.041 99.6 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 36.196 0.663 +79: Performance: 220.525 0.109 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -77553,7 +77477,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77580,9 +77504,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 49.219 0.488 +79: Performance: 242.897 0.099 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 79: @@ -77604,7 +77528,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -77631,12 +77555,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.8 +79: Time: 0.012 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 61.543 0.390 +79: Performance: 125.562 0.191 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (352 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (62 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -77651,7 +77575,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77679,9 +77603,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.9 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 56.920 0.422 +79: Performance: 264.290 0.091 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -77695,7 +77619,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77723,9 +77647,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.014 99.6 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 102.685 0.234 +79: Performance: 300.238 0.080 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -77749,7 +77673,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77776,12 +77700,10 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.6 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 42.875 0.560 +79: Performance: 281.563 0.085 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -77806,7 +77728,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77834,9 +77756,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 50.556 0.475 +79: Performance: 240.818 0.100 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -77861,7 +77783,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77889,9 +77811,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.3 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 48.498 0.495 +79: Performance: 235.479 0.102 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 79: @@ -77916,7 +77838,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -77944,12 +77866,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.8 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 31.747 0.756 +79: Performance: 246.374 0.097 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (346 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (56 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -77972,7 +77894,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78000,9 +77922,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 53.906 0.445 +79: Performance: 210.288 0.114 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78024,7 +77946,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78051,12 +77973,10 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.014 0.015 99.3 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 101.141 0.237 +79: Performance: 292.318 0.082 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78080,7 +78000,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78108,9 +78028,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.4 +79: Time: 0.006 0.006 99.3 79: (ns/day) (hour/ns) -79: Performance: 72.807 0.330 +79: Performance: 262.343 0.091 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78135,7 +78055,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78163,9 +78083,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.6 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 57.760 0.416 +79: Performance: 240.874 0.100 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -78190,7 +78110,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78218,9 +78138,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.025 99.7 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 59.865 0.401 +79: Performance: 256.403 0.094 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 79: @@ -78245,7 +78165,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78272,15 +78192,13 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.8 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 31.624 0.759 +79: Performance: 235.281 0.102 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (317 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (58 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -78295,7 +78213,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78323,9 +78241,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.037 0.037 99.7 +79: Time: 0.007 0.007 99.4 79: (ns/day) (hour/ns) -79: Performance: 39.295 0.611 +79: Performance: 215.277 0.111 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78339,7 +78257,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78367,9 +78285,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.7 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 47.935 0.501 +79: Performance: 304.739 0.079 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78385,7 +78303,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78413,9 +78331,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.024 99.6 +79: Time: 0.004 0.004 98.9 79: (ns/day) (hour/ns) -79: Performance: 62.497 0.384 +79: Performance: 339.895 0.071 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78432,7 +78350,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78460,9 +78378,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.022 99.5 +79: Time: 0.006 0.006 99.2 79: (ns/day) (hour/ns) -79: Performance: 68.216 0.352 +79: Performance: 229.967 0.104 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -78479,7 +78397,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78507,9 +78425,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.5 +79: Time: 0.007 0.008 99.3 79: (ns/day) (hour/ns) -79: Performance: 73.853 0.325 +79: Performance: 195.699 0.123 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 79: @@ -78526,7 +78444,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78553,15 +78471,13 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.7 +79: Time: 0.007 0.007 99.5 79: (ns/day) (hour/ns) -79: Performance: 58.718 0.409 +79: Performance: 222.661 0.108 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (290 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (63 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -78576,7 +78492,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78604,9 +78520,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.019 99.5 +79: Time: 0.007 0.007 99.4 79: (ns/day) (hour/ns) -79: Performance: 79.157 0.303 +79: Performance: 204.773 0.117 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78620,7 +78536,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78648,9 +78564,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.017 98.7 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 88.995 0.270 +79: Performance: 253.658 0.095 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78666,7 +78582,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78693,12 +78609,10 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.1 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 54.800 0.438 +79: Performance: 273.573 0.088 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -78715,7 +78629,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78743,9 +78657,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.035 99.6 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 42.429 0.566 +79: Performance: 185.722 0.129 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -78762,7 +78676,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78790,9 +78704,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.6 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 43.408 0.553 +79: Performance: 175.571 0.137 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 79: @@ -78809,7 +78723,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78837,12 +78751,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 46.175 0.520 +79: Performance: 212.010 0.113 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (366 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (67 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -78862,7 +78776,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78890,9 +78804,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.037 99.8 +79: Time: 0.006 0.006 99.3 79: (ns/day) (hour/ns) -79: Performance: 40.227 0.597 +79: Performance: 233.825 0.103 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -78911,7 +78825,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78939,9 +78853,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.025 99.6 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 59.794 0.401 +79: Performance: 312.150 0.077 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -78970,7 +78884,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -78998,9 +78912,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.6 +79: Time: 0.005 0.005 99.1 79: (ns/day) (hour/ns) -79: Performance: 56.509 0.425 +79: Performance: 282.882 0.085 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79030,7 +78944,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79058,9 +78972,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 34.635 0.693 +79: Performance: 207.009 0.116 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -79090,7 +79004,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79118,9 +79032,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.8 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 31.647 0.758 +79: Performance: 189.966 0.126 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 79: @@ -79150,7 +79064,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79178,12 +79092,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.7 +79: Time: 0.007 0.007 99.5 79: (ns/day) (hour/ns) -79: Performance: 47.782 0.502 +79: Performance: 213.502 0.112 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (305 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (63 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -79211,7 +79125,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79239,9 +79153,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.6 +79: Time: 0.006 0.006 99.3 79: (ns/day) (hour/ns) -79: Performance: 57.894 0.415 +79: Performance: 227.135 0.106 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79268,7 +79182,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79296,9 +79210,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.5 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 60.743 0.395 +79: Performance: 268.085 0.090 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79327,7 +79241,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79355,9 +79269,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.013 0.013 99.0 +79: Time: 0.005 0.006 99.1 79: (ns/day) (hour/ns) -79: Performance: 116.317 0.206 +79: Performance: 264.778 0.091 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79387,7 +79301,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79415,9 +79329,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 45.607 0.526 +79: Performance: 197.988 0.121 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -79447,7 +79361,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79475,9 +79389,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.007 0.007 99.5 79: (ns/day) (hour/ns) -79: Performance: 46.052 0.521 +79: Performance: 223.056 0.108 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 79: @@ -79507,7 +79421,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79535,12 +79449,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.6 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 53.519 0.448 +79: Performance: 206.842 0.116 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (237 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (65 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -79560,7 +79474,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79588,9 +79502,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.7 +79: Time: 0.006 0.006 99.3 79: (ns/day) (hour/ns) -79: Performance: 52.337 0.459 +79: Performance: 242.887 0.099 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79609,7 +79523,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79636,12 +79550,10 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.4 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 77.817 0.308 +79: Performance: 285.424 0.084 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79662,7 +79574,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79690,9 +79602,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.4 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 65.514 0.366 +79: Performance: 290.471 0.083 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -79714,7 +79626,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79742,9 +79654,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.6 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 64.526 0.372 +79: Performance: 166.372 0.144 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -79766,7 +79678,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79794,9 +79706,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.6 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 49.961 0.480 +79: Performance: 167.608 0.143 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 79: @@ -79818,7 +79730,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79846,12 +79758,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 34.725 0.691 +79: Performance: 224.872 0.107 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (256 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (66 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -79871,7 +79783,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79899,9 +79811,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.059 0.059 99.8 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 24.819 0.967 +79: Performance: 172.031 0.140 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -79920,7 +79832,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79948,9 +79860,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.5 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 79.421 0.302 +79: Performance: 305.524 0.079 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -79971,7 +79883,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -79999,9 +79911,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.6 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 55.665 0.431 +79: Performance: 284.541 0.084 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80023,7 +79935,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80051,9 +79963,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.8 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 41.864 0.573 +79: Performance: 219.371 0.109 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -80075,7 +79987,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80103,9 +80015,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.037 0.037 99.8 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 39.374 0.610 +79: Performance: 219.754 0.109 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 79: @@ -80127,7 +80039,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80155,12 +80067,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.047 0.047 99.8 +79: Time: 0.005 0.006 98.8 79: (ns/day) (hour/ns) -79: Performance: 31.070 0.772 +79: Performance: 264.869 0.091 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (343 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (60 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -80175,7 +80087,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80203,9 +80115,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.041 0.041 99.8 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 35.986 0.667 +79: Performance: 226.384 0.106 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80219,7 +80131,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80247,9 +80159,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.039 99.8 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 37.321 0.643 +79: Performance: 320.647 0.075 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80273,7 +80185,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80301,9 +80213,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.8 +79: Time: 0.004 0.004 99.5 79: (ns/day) (hour/ns) -79: Performance: 51.676 0.464 +79: Performance: 382.313 0.063 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80328,7 +80240,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80356,9 +80268,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.040 99.8 +79: Time: 0.007 0.007 99.5 79: (ns/day) (hour/ns) -79: Performance: 37.168 0.646 +79: Performance: 224.111 0.107 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -80383,7 +80295,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80411,9 +80323,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.8 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 34.655 0.693 +79: Performance: 256.275 0.094 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 79: @@ -80438,7 +80350,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80466,12 +80378,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.8 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 47.072 0.510 +79: Performance: 251.063 0.096 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (357 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (55 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -80494,7 +80406,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80522,9 +80434,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.038 0.038 99.8 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 38.559 0.622 +79: Performance: 239.330 0.100 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80546,7 +80458,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80574,9 +80486,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.8 +79: Time: 0.004 0.004 99.5 79: (ns/day) (hour/ns) -79: Performance: 43.336 0.554 +79: Performance: 340.854 0.070 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80600,7 +80512,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80628,9 +80540,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.6 +79: Time: 0.005 0.005 99.6 79: (ns/day) (hour/ns) -79: Performance: 59.600 0.403 +79: Performance: 289.148 0.083 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80655,7 +80567,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80683,9 +80595,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.038 0.038 99.8 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 38.767 0.619 +79: Performance: 264.505 0.091 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -80710,7 +80622,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80738,9 +80650,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.029 99.4 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 51.265 0.468 +79: Performance: 239.479 0.100 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 79: @@ -80765,7 +80677,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80793,12 +80705,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.7 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 68.999 0.348 +79: Performance: 200.736 0.120 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (302 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (58 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -80813,7 +80725,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80841,9 +80753,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.7 +79: Time: 0.006 0.006 99.4 79: (ns/day) (hour/ns) -79: Performance: 59.007 0.407 +79: Performance: 227.993 0.105 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -80857,7 +80769,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80885,9 +80797,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 100.0 +79: Time: 0.005 0.005 98.9 79: (ns/day) (hour/ns) -79: Performance: 76.836 0.312 +79: Performance: 311.251 0.077 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -80903,7 +80815,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80931,9 +80843,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.7 +79: Time: 0.005 0.006 98.9 79: (ns/day) (hour/ns) -79: Performance: 50.523 0.475 +79: Performance: 264.733 0.091 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -80950,7 +80862,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -80978,9 +80890,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 48.617 0.494 +79: Performance: 245.247 0.098 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -80997,7 +80909,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81025,9 +80937,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 47.274 0.508 +79: Performance: 213.665 0.112 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 79: @@ -81044,7 +80956,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81072,12 +80984,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.034 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 43.768 0.548 +79: Performance: 232.265 0.103 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (336 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (62 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -81092,7 +81004,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81120,9 +81032,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 50.295 0.477 +79: Performance: 221.963 0.108 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81136,7 +81048,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81164,9 +81076,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.1 +79: Time: 0.004 0.004 99.5 79: (ns/day) (hour/ns) -79: Performance: 66.327 0.362 +79: Performance: 344.283 0.070 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81182,7 +81094,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81210,9 +81122,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.015 0.015 99.5 +79: Time: 0.004 0.004 99.4 79: (ns/day) (hour/ns) -79: Performance: 99.416 0.241 +79: Performance: 370.584 0.065 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81229,7 +81141,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81257,9 +81169,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 58.566 0.410 +79: Performance: 239.265 0.100 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -81276,7 +81188,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81304,9 +81216,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.6 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 63.349 0.379 +79: Performance: 234.600 0.102 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 79: @@ -81323,7 +81235,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -81351,12 +81263,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.6 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 67.876 0.354 +79: Performance: 208.614 0.115 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (258 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (57 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -81376,7 +81288,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81403,9 +81315,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.7 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 53.437 0.449 +79: Performance: 182.981 0.131 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81424,7 +81336,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81451,9 +81363,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.018 0.018 99.4 +79: Time: 0.005 0.005 99.7 79: (ns/day) (hour/ns) -79: Performance: 80.899 0.297 +79: Performance: 285.981 0.084 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81482,7 +81394,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81509,9 +81421,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.005 0.005 99.7 79: (ns/day) (hour/ns) -79: Performance: 46.309 0.518 +79: Performance: 303.045 0.079 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81541,7 +81453,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81568,9 +81480,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.054 0.059 90.5 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 24.789 0.968 +79: Performance: 171.686 0.140 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -81600,7 +81512,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81627,9 +81539,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.7 +79: Time: 0.007 0.007 99.8 79: (ns/day) (hour/ns) -79: Performance: 42.008 0.571 +79: Performance: 213.509 0.112 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 79: @@ -81659,7 +81571,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81686,12 +81598,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.7 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 47.721 0.503 +79: Performance: 170.971 0.140 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (345 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (64 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -81719,7 +81631,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81746,9 +81658,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.033 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 45.162 0.531 +79: Performance: 194.894 0.123 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -81775,7 +81687,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81802,9 +81714,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.7 +79: Time: 0.006 0.006 99.7 79: (ns/day) (hour/ns) -79: Performance: 56.585 0.424 +79: Performance: 238.109 0.101 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -81833,7 +81745,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81860,9 +81772,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.016 0.016 99.5 +79: Time: 0.005 0.005 99.7 79: (ns/day) (hour/ns) -79: Performance: 92.807 0.259 +79: Performance: 278.798 0.086 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -81892,7 +81804,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81919,9 +81831,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.7 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 55.455 0.433 +79: Performance: 185.443 0.129 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -81951,7 +81863,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -81978,9 +81890,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.045 0.045 99.8 +79: Time: 0.007 0.007 99.8 79: (ns/day) (hour/ns) -79: Performance: 32.626 0.736 +79: Performance: 219.527 0.109 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 79: @@ -82010,7 +81922,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82037,12 +81949,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.4 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 66.251 0.362 +79: Performance: 188.340 0.127 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (283 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (63 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -82062,7 +81974,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82089,9 +82001,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.8 +79: Time: 0.010 0.010 99.9 79: (ns/day) (hour/ns) -79: Performance: 32.168 0.746 +79: Performance: 147.899 0.162 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82110,7 +82022,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82137,9 +82049,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.8 +79: Time: 0.007 0.007 99.8 79: (ns/day) (hour/ns) -79: Performance: 35.040 0.685 +79: Performance: 200.749 0.120 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82160,7 +82072,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82187,9 +82099,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.022 0.022 99.7 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 67.462 0.356 +79: Performance: 156.567 0.153 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82211,7 +82123,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82238,9 +82150,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.3 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 69.033 0.348 +79: Performance: 186.566 0.129 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -82262,7 +82174,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82289,9 +82201,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.3 +79: Time: 0.008 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 57.913 0.414 +79: Performance: 172.783 0.139 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 79: @@ -82313,7 +82225,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -82340,12 +82252,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 45.825 0.524 +79: Performance: 201.683 0.119 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (296 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (73 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -82360,7 +82272,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82388,9 +82300,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.027 0.027 99.7 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 54.667 0.439 +79: Performance: 193.876 0.124 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82404,7 +82316,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82432,9 +82344,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.6 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 77.483 0.310 +79: Performance: 301.546 0.080 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82458,7 +82370,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82486,9 +82398,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.7 +79: Time: 0.005 0.006 99.3 79: (ns/day) (hour/ns) -79: Performance: 48.974 0.490 +79: Performance: 266.001 0.090 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82513,7 +82425,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82541,9 +82453,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.038 0.038 99.7 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 38.855 0.618 +79: Performance: 171.242 0.140 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -82568,7 +82480,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82596,9 +82508,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.064 0.065 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 22.738 1.056 +79: Performance: 176.193 0.136 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 79: @@ -82623,7 +82535,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82651,12 +82563,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.052 0.053 99.7 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 27.898 0.860 +79: Performance: 181.771 0.132 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (376 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (65 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -82679,7 +82591,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82707,9 +82619,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.045 0.045 99.8 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 32.861 0.730 +79: Performance: 175.311 0.137 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -82731,7 +82643,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82759,9 +82671,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.7 +79: Time: 0.006 0.006 99.7 79: (ns/day) (hour/ns) -79: Performance: 48.795 0.492 +79: Performance: 228.534 0.105 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -82785,7 +82697,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82813,9 +82725,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 34.783 0.690 +79: Performance: 247.235 0.097 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -82840,7 +82752,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82868,9 +82780,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.051 0.051 99.8 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 28.791 0.834 +79: Performance: 163.009 0.147 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -82895,7 +82807,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82922,12 +82834,10 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.030 99.6 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 49.738 0.483 +79: Performance: 143.196 0.168 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 79: @@ -82952,7 +82862,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -82980,12 +82890,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.044 0.044 99.8 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 33.321 0.720 +79: Performance: 148.713 0.161 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (439 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (73 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -83000,7 +82910,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83028,9 +82938,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.039 99.8 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 37.992 0.632 +79: Performance: 166.548 0.144 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83044,7 +82954,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83072,9 +82982,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.7 +79: Time: 0.006 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 41.881 0.573 +79: Performance: 225.671 0.106 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83090,7 +83000,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83118,9 +83028,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.3 +79: Time: 0.006 0.006 99.7 79: (ns/day) (hour/ns) -79: Performance: 47.332 0.507 +79: Performance: 244.255 0.098 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83137,7 +83047,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83165,9 +83075,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.048 0.048 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 30.699 0.782 +79: Performance: 175.311 0.137 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -83184,7 +83094,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83212,9 +83122,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.044 0.044 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 33.567 0.715 +79: Performance: 174.496 0.138 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 79: @@ -83231,7 +83141,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83259,12 +83169,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.048 0.048 99.7 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 30.322 0.791 +79: Performance: 170.748 0.141 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (370 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (69 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -83279,7 +83189,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83307,9 +83217,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.055 0.055 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 26.817 0.895 +79: Performance: 185.036 0.130 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83323,7 +83233,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83351,9 +83261,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.8 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 34.676 0.692 +79: Performance: 217.928 0.110 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83377,7 +83287,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83405,9 +83315,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.054 0.054 99.8 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 27.019 0.888 +79: Performance: 216.991 0.111 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83432,7 +83342,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83460,9 +83370,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.049 0.049 99.8 +79: Time: 0.019 0.019 99.9 79: (ns/day) (hour/ns) -79: Performance: 30.074 0.798 +79: Performance: 77.668 0.309 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -83487,7 +83397,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83515,9 +83425,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.049 0.049 99.8 +79: Time: 0.015 0.015 99.9 79: (ns/day) (hour/ns) -79: Performance: 29.836 0.804 +79: Performance: 97.296 0.247 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 79: @@ -83542,7 +83452,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83570,12 +83480,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.044 0.044 99.8 +79: Time: 0.013 0.013 99.9 79: (ns/day) (hour/ns) -79: Performance: 33.377 0.719 +79: Performance: 114.827 0.209 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (397 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (90 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -83596,7 +83506,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83624,9 +83534,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.044 0.044 99.7 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 33.095 0.725 +79: Performance: 156.344 0.154 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83646,7 +83556,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83674,9 +83584,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.049 0.049 99.8 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 29.891 0.803 +79: Performance: 184.914 0.130 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -83706,7 +83616,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83734,9 +83644,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.051 0.051 99.7 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 28.995 0.828 +79: Performance: 151.191 0.159 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -83767,7 +83677,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83795,9 +83705,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.058 0.058 99.8 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 25.109 0.956 +79: Performance: 160.015 0.150 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -83828,7 +83738,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83856,9 +83766,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.047 0.047 99.7 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 30.975 0.775 +79: Performance: 158.272 0.152 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 79: @@ -83889,7 +83799,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83917,12 +83827,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.070 0.070 99.8 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 21.005 1.143 +79: Performance: 146.232 0.164 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (460 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (78 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -83937,7 +83847,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -83965,9 +83875,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.049 0.050 99.8 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 29.627 0.810 +79: Performance: 165.390 0.145 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -83981,7 +83891,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -84009,9 +83919,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.047 0.047 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 30.972 0.775 +79: Performance: 183.937 0.130 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84027,7 +83937,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -84055,9 +83965,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.043 0.043 99.8 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 34.467 0.696 +79: Performance: 212.193 0.113 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84074,7 +83984,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -84102,9 +84012,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.057 0.057 99.8 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 25.726 0.933 +79: Performance: 162.673 0.148 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -84121,7 +84031,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -84149,9 +84059,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.045 0.046 99.7 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 32.208 0.745 +79: Performance: 169.583 0.142 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 79: @@ -84168,7 +84078,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 79: @@ -84196,18 +84106,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 36.622 0.655 +79: Performance: 173.333 0.138 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (373 ms) -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (8274 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (72 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1628 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (8494 ms total) +79: [==========] 25 tests from 1 test suite ran. (1647 ms total) 79: [ PASSED ] 25 tests. -79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 8.55 sec +79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 1.66 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -84236,7 +84146,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84268,18 +84178,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.5%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.9%. +80: Average load imbalance: 1.3%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.102 0.051 199.5 +80: Time: 0.018 0.009 198.5 80: (ns/day) (hour/ns) -80: Performance: 28.812 0.833 +80: Performance: 158.248 0.152 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84298,7 +84208,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84330,18 +84240,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.054 0.027 198.7 +80: Time: 0.011 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 53.895 0.445 +80: Performance: 255.780 0.094 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84370,7 +84280,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84402,18 +84312,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.7%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.9%. +80: Average load imbalance: 3.8%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: -80: NOTE: 58 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.053 0.027 197.8 +80: Time: 0.009 0.005 197.8 80: (ns/day) (hour/ns) -80: Performance: 54.531 0.440 +80: Performance: 310.561 0.077 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84443,7 +84353,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84474,19 +84384,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.1%. -80: The balanceable part of the MD step is 37%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 7.4%. +80: The balanceable part of the MD step is 39%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.9%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.065 0.032 199.3 +80: Time: 0.012 0.006 198.8 80: (ns/day) (hour/ns) -80: Performance: 45.383 0.529 +80: Performance: 241.110 0.100 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -84516,7 +84427,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84548,9 +84459,9 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.6%. -80: The balanceable part of the MD step is 34%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.6%. +80: Average load imbalance: 6.2%. +80: The balanceable part of the MD step is 40%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.5%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: @@ -84558,9 +84469,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.031 199.2 +80: Time: 0.012 0.006 198.8 80: (ns/day) (hour/ns) -80: Performance: 47.700 0.503 +80: Performance: 236.459 0.101 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -84590,7 +84501,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84621,27 +84532,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 48.9%. -80: The balanceable part of the MD step is 27%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 13.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 4.4%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: -80: NOTE: 13.4 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.408 0.234 174.5 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 6.280 3.822 +80: Performance: 234.092 0.103 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1482 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (66 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -84669,7 +84575,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84701,18 +84607,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.1%. -80: The balanceable part of the MD step is 55%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 2.8%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: -80: NOTE: 58 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.038 0.019 198.4 +80: Time: 0.014 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 75.709 0.317 +80: Performance: 206.054 0.116 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -84739,7 +84645,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84770,29 +84676,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 20.4%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 9.5%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -80: -80: NOTE: 9.5 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: -80: NOTE: 17 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.463 0.747 195.8 +80: Time: 0.009 0.004 198.1 80: (ns/day) (hour/ns) -80: Performance: 1.965 12.214 +80: Performance: 332.385 0.072 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -84821,7 +84717,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84853,18 +84749,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.029 0.015 198.1 +80: Time: 0.010 0.005 198.3 80: (ns/day) (hour/ns) -80: Performance: 99.454 0.241 +80: Performance: 291.999 0.082 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -84894,7 +84790,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84926,18 +84822,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.7%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.9%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.076 0.038 199.3 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 38.675 0.621 +80: Performance: 234.154 0.102 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -84967,7 +84863,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -84998,19 +84894,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. -80: -80: -80: NOTE: 49 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 5.8%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.6%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: +80: +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.073 0.037 199.2 +80: Time: 0.013 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 39.813 0.603 +80: Performance: 221.143 0.109 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 80: @@ -85040,7 +84937,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85072,21 +84969,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.5%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.2%. +80: Average load imbalance: 1.1%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.083 0.042 199.1 +80: Time: 0.014 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 35.176 0.682 +80: Performance: 210.752 0.114 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1976 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (62 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -85106,7 +85003,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85138,18 +85035,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.0%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.085 0.043 199.3 +80: Time: 0.014 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 34.446 0.697 +80: Performance: 210.005 0.114 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85168,7 +85065,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85200,18 +85097,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: 80: 80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.010 197.8 +80: Time: 0.009 0.005 198.2 80: (ns/day) (hour/ns) -80: Performance: 141.618 0.169 +80: Performance: 321.350 0.075 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85232,7 +85129,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85264,18 +85161,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. +80: Average load imbalance: 1.1%. 80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.078 0.039 199.4 +80: Time: 0.009 0.005 198.3 80: (ns/day) (hour/ns) -80: Performance: 37.568 0.639 +80: Performance: 314.790 0.076 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85297,7 +85194,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85328,20 +85225,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.8%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.2%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.084 0.042 199.6 +80: Time: 0.013 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 34.983 0.686 +80: Performance: 233.404 0.103 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -85363,7 +85259,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85394,20 +85290,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.7%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 4.9%. +80: The balanceable part of the MD step is 40%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 58 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.068 0.034 198.5 +80: Time: 0.014 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 42.843 0.560 +80: Performance: 208.763 0.115 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 80: @@ -85429,7 +85324,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85461,21 +85356,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 61 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.113 0.058 193.3 +80: Time: 0.012 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 25.156 0.954 +80: Performance: 243.060 0.099 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (907 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (61 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -85495,7 +85390,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85527,18 +85422,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 1.0%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.5%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.068 0.034 199.0 +80: Time: 0.018 0.009 199.1 80: (ns/day) (hour/ns) -80: Performance: 42.934 0.559 +80: Performance: 159.045 0.151 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85557,7 +85452,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85589,18 +85484,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.9%. +80: Average load imbalance: 2.8%. 80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.030 199.0 +80: Time: 0.010 0.005 198.5 80: (ns/day) (hour/ns) -80: Performance: 48.241 0.498 +80: Performance: 284.488 0.084 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85621,7 +85516,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85652,19 +85547,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.1%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 198.8 +80: Time: 0.010 0.005 198.4 80: (ns/day) (hour/ns) -80: Performance: 63.844 0.376 +80: Performance: 302.242 0.079 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -85686,7 +85582,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85718,17 +85614,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 1.7%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.085 0.043 198.6 +80: Time: 0.014 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 34.375 0.698 +80: Performance: 216.123 0.111 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -85750,7 +85647,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85782,15 +85679,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.3%. -80: The balanceable part of the MD step is 5%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 1.2%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: +80: NOTE: 46 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.040 199.4 +80: Time: 0.011 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 36.665 0.655 +80: Performance: 253.669 0.095 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 80: @@ -85812,7 +85712,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -85843,22 +85743,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.6%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.9%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 198.6 +80: Time: 0.015 0.007 198.9 80: (ns/day) (hour/ns) -80: Performance: 86.540 0.277 +80: Performance: 199.925 0.120 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (589 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (64 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -85873,7 +85774,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -85903,13 +85804,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.030 198.9 +80: Time: 0.013 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 48.202 0.498 +80: Performance: 230.324 0.104 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -85923,7 +85824,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -85957,9 +85858,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.018 198.7 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 79.573 0.302 +80: Performance: 247.170 0.097 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -85983,7 +85884,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86013,10 +85914,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.091 0.054 170.5 +80: Time: 0.010 0.005 197.7 80: (ns/day) (hour/ns) -80: Performance: 27.410 0.876 +80: Performance: 280.595 0.086 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86041,7 +85945,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86071,13 +85975,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.032 199.1 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 46.162 0.520 +80: Performance: 243.535 0.099 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -86102,7 +86006,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86132,12 +86036,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.111 0.091 121.6 +80: Time: 0.011 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 16.076 1.493 +80: Performance: 263.234 0.091 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 80: @@ -86162,7 +86067,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86192,16 +86097,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 64 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.075 0.038 198.5 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 38.990 0.616 +80: Performance: 239.908 0.100 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (600 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (61 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -86224,7 +86129,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86254,13 +86159,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 59 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.053 0.027 198.2 +80: Time: 0.012 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 55.076 0.436 +80: Performance: 248.126 0.097 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86282,7 +86187,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86312,13 +86217,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.076 0.058 131.6 +80: Time: 0.012 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 25.324 0.948 +80: Performance: 253.215 0.095 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86342,7 +86247,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86372,13 +86277,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.083 0.042 199.3 +80: Time: 0.009 0.005 198.3 80: (ns/day) (hour/ns) -80: Performance: 35.373 0.678 +80: Performance: 318.830 0.075 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86403,7 +86308,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86433,13 +86338,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.072 0.036 199.4 +80: Time: 0.015 0.007 198.9 80: (ns/day) (hour/ns) -80: Performance: 40.873 0.587 +80: Performance: 200.583 0.120 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -86464,7 +86369,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86494,13 +86399,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.078 0.039 198.8 +80: Time: 0.013 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 37.620 0.638 +80: Performance: 230.406 0.104 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 80: @@ -86525,7 +86430,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86555,16 +86460,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.097 0.049 199.4 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 30.118 0.797 +80: Performance: 223.157 0.108 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (584 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (62 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -86579,7 +86484,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86609,13 +86514,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 77 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.097 0.081 119.7 +80: Time: 0.012 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 18.132 1.324 +80: Performance: 237.535 0.101 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86629,7 +86534,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86659,13 +86564,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 198.3 +80: Time: 0.009 0.004 198.2 80: (ns/day) (hour/ns) -80: Performance: 63.491 0.378 +80: Performance: 329.690 0.073 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86681,7 +86586,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86711,13 +86616,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 56 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.044 0.022 197.9 +80: Time: 0.009 0.004 198.2 80: (ns/day) (hour/ns) -80: Performance: 65.419 0.367 +80: Performance: 338.699 0.071 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -86734,7 +86639,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86764,13 +86669,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 198.8 +80: Time: 0.014 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 83.772 0.286 +80: Performance: 212.728 0.113 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -86787,7 +86692,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86817,13 +86722,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 54 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.544 0.791 195.3 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 1.858 12.917 +80: Performance: 236.296 0.102 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 80: @@ -86840,7 +86745,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86870,15 +86775,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.119 0.060 197.6 +80: Time: 0.011 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 24.443 0.982 +80: Performance: 257.884 0.093 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2296 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (59 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -86893,7 +86799,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86923,13 +86829,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 62 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.308 0.154 199.8 +80: Time: 0.013 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 9.535 2.517 +80: Performance: 227.959 0.105 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -86943,7 +86849,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -86973,13 +86879,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 52 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 198.4 +80: Time: 0.009 0.005 198.3 80: (ns/day) (hour/ns) -80: Performance: 48.264 0.497 +80: Performance: 315.297 0.076 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -86995,7 +86901,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87025,13 +86931,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 198.5 +80: Time: 0.011 0.005 197.9 80: (ns/day) (hour/ns) -80: Performance: 48.306 0.497 +80: Performance: 274.493 0.087 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87048,7 +86954,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87078,13 +86984,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.041 102.6 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 35.980 0.667 +80: Performance: 223.725 0.107 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -87101,7 +87007,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87131,13 +87037,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.026 0.013 198.0 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 113.517 0.211 +80: Performance: 223.741 0.107 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 80: @@ -87154,7 +87060,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87184,16 +87090,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 41 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.035 172.2 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 42.419 0.566 +80: Performance: 222.802 0.108 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (804 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (63 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -87213,7 +87119,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87243,13 +87149,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.1 +80: Time: 0.013 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 48.620 0.494 +80: Performance: 226.897 0.106 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87268,7 +87174,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87298,13 +87204,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 38 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.051 0.026 198.6 +80: Time: 0.009 0.004 198.2 80: (ns/day) (hour/ns) -80: Performance: 57.297 0.419 +80: Performance: 340.873 0.070 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87333,7 +87239,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87363,13 +87269,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.036 0.018 198.7 +80: Time: 0.008 0.004 198.2 80: (ns/day) (hour/ns) -80: Performance: 81.288 0.295 +80: Performance: 347.683 0.069 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87399,7 +87305,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87429,13 +87335,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.031 199.2 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 47.755 0.503 +80: Performance: 241.843 0.099 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -87465,7 +87371,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87495,13 +87401,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.081 0.041 199.2 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 36.174 0.663 +80: Performance: 241.578 0.099 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 80: @@ -87531,7 +87437,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87561,16 +87467,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 54 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.070 0.035 198.8 +80: Time: 0.013 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 41.918 0.573 +80: Performance: 221.983 0.108 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (736 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (60 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -87598,7 +87504,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87632,9 +87538,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.744 0.902 193.4 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 1.629 14.737 +80: Performance: 223.048 0.108 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -87661,7 +87567,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87691,13 +87597,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.052 0.026 199.2 +80: Time: 0.009 0.004 198.0 80: (ns/day) (hour/ns) -80: Performance: 56.089 0.428 +80: Performance: 338.160 0.071 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -87726,7 +87632,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87756,13 +87662,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 70 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.100 0.058 172.6 +80: Time: 0.010 0.005 198.4 80: (ns/day) (hour/ns) -80: Performance: 25.283 0.949 +80: Performance: 283.415 0.085 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -87792,7 +87698,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87822,13 +87728,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 199.0 +80: Time: 0.011 0.006 198.5 80: (ns/day) (hour/ns) -80: Performance: 48.683 0.493 +80: Performance: 263.020 0.091 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -87858,7 +87764,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87888,13 +87794,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.069 0.035 199.0 +80: Time: 0.013 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 42.356 0.567 +80: Performance: 231.601 0.104 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 80: @@ -87924,7 +87830,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -87954,16 +87860,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.039 0.020 198.0 +80: Time: 0.014 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 73.846 0.325 +80: Performance: 215.624 0.111 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2546 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (61 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -87983,7 +87889,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88013,13 +87919,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.077 0.039 199.0 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 37.963 0.632 +80: Performance: 219.805 0.109 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88038,7 +87944,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88068,13 +87974,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 197.2 +80: Time: 0.008 0.004 198.0 80: (ns/day) (hour/ns) -80: Performance: 64.098 0.374 +80: Performance: 359.250 0.067 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88095,7 +88001,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88125,13 +88031,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.055 0.028 199.1 +80: Time: 0.010 0.005 197.5 80: (ns/day) (hour/ns) -80: Performance: 52.867 0.454 +80: Performance: 292.985 0.082 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88153,7 +88059,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88183,13 +88089,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 55 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.372 0.710 193.3 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 2.069 11.602 +80: Performance: 225.506 0.106 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -88211,7 +88117,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88241,13 +88147,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.077 0.039 198.7 +80: Time: 0.012 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 37.837 0.634 +80: Performance: 247.667 0.097 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 80: @@ -88269,7 +88175,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88299,16 +88205,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 197.4 +80: Time: 0.013 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 64.544 0.372 +80: Performance: 232.937 0.103 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1886 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (61 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -88328,7 +88234,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88358,13 +88264,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 58 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.069 0.035 198.5 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 42.433 0.566 +80: Performance: 216.469 0.111 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88383,7 +88289,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88413,12 +88319,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: NOTE: 45 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.046 0.023 197.9 +80: Time: 0.009 0.005 198.3 80: (ns/day) (hour/ns) -80: Performance: 62.912 0.381 +80: Performance: 311.180 0.077 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88439,7 +88346,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88469,13 +88376,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 61 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.103 0.070 148.7 +80: Time: 0.010 0.005 198.4 80: (ns/day) (hour/ns) -80: Performance: 21.109 1.137 +80: Performance: 288.471 0.083 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88497,7 +88404,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88527,13 +88434,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.030 199.7 +80: Time: 0.011 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 48.195 0.498 +80: Performance: 258.789 0.093 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -88555,7 +88462,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88585,13 +88492,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 56 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.032 198.3 +80: Time: 0.011 0.005 198.5 80: (ns/day) (hour/ns) -80: Performance: 46.089 0.521 +80: Performance: 272.569 0.088 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 80: @@ -88613,7 +88520,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88643,16 +88550,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 70 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.121 0.112 107.8 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 13.060 1.838 +80: Performance: 221.612 0.108 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1029 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (60 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -88667,7 +88574,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88697,13 +88604,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 52 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.178 0.089 199.5 +80: Time: 0.012 0.006 198.9 80: (ns/day) (hour/ns) -80: Performance: 16.494 1.455 +80: Performance: 238.132 0.101 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -88717,7 +88624,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88747,13 +88654,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.084 0.042 199.2 +80: Time: 0.009 0.004 198.5 80: (ns/day) (hour/ns) -80: Performance: 34.796 0.690 +80: Performance: 332.054 0.072 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -88777,7 +88684,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88807,13 +88714,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.035 0.018 199.0 +80: Time: 0.009 0.005 198.5 80: (ns/day) (hour/ns) -80: Performance: 82.446 0.291 +80: Performance: 311.684 0.077 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -88838,7 +88745,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88868,13 +88775,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.115 0.058 199.6 +80: Time: 0.012 0.006 198.8 80: (ns/day) (hour/ns) -80: Performance: 25.511 0.941 +80: Performance: 242.257 0.099 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -88899,7 +88806,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88929,13 +88836,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 59 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.148 0.074 199.2 +80: Time: 0.014 0.007 199.0 80: (ns/day) (hour/ns) -80: Performance: 19.745 1.216 +80: Performance: 204.971 0.117 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 80: @@ -88960,7 +88867,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -88990,13 +88897,16 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.072 0.036 199.3 +80: Time: 0.011 0.006 198.8 80: (ns/day) (hour/ns) -80: Performance: 40.783 0.588 +80: Performance: 265.000 0.091 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (855 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (59 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -89019,7 +88929,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89049,13 +88959,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.085 0.042 199.2 +80: Time: 0.015 0.007 198.9 80: (ns/day) (hour/ns) -80: Performance: 34.601 0.694 +80: Performance: 196.915 0.122 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89077,7 +88987,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89107,13 +89017,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.032 199.2 +80: Time: 0.010 0.005 198.6 80: (ns/day) (hour/ns) -80: Performance: 46.402 0.517 +80: Performance: 284.232 0.084 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89137,7 +89047,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89167,13 +89077,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.053 0.027 198.2 +80: Time: 0.008 0.004 198.2 80: (ns/day) (hour/ns) -80: Performance: 55.198 0.435 +80: Performance: 375.268 0.064 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89198,7 +89108,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89228,10 +89138,13 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.055 0.054 102.5 +80: Time: 0.011 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 27.224 0.882 +80: Performance: 256.456 0.094 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: @@ -89256,7 +89169,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89290,9 +89203,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.082 0.041 199.5 +80: Time: 0.028 0.014 199.5 80: (ns/day) (hour/ns) -80: Performance: 35.809 0.670 +80: Performance: 104.635 0.229 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 80: @@ -89317,7 +89230,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89347,16 +89260,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.030 0.015 198.2 +80: Time: 0.012 0.006 198.8 80: (ns/day) (hour/ns) -80: Performance: 97.507 0.246 +80: Performance: 240.071 0.100 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (905 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (68 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -89371,7 +89284,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89401,13 +89314,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.165 0.083 199.6 +80: Time: 0.011 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 17.795 1.349 +80: Performance: 264.375 0.091 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89421,7 +89334,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89451,12 +89364,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: NOTE: 46 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.068 0.034 198.5 +80: Time: 0.010 0.005 198.6 80: (ns/day) (hour/ns) -80: Performance: 43.029 0.558 +80: Performance: 286.633 0.084 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89472,7 +89386,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89502,13 +89416,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 68 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.213 0.107 199.8 +80: Time: 0.015 0.008 199.0 80: (ns/day) (hour/ns) -80: Performance: 13.769 1.743 +80: Performance: 194.282 0.124 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89525,7 +89439,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89555,13 +89469,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.059 0.030 199.1 +80: Time: 0.012 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 49.594 0.484 +80: Performance: 253.251 0.095 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -89578,7 +89492,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89608,13 +89522,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.045 0.023 198.6 +80: Time: 0.011 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 64.483 0.372 +80: Performance: 264.972 0.091 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 80: @@ -89631,7 +89545,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89661,16 +89575,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.069 0.035 199.1 +80: Time: 0.013 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 42.468 0.565 +80: Performance: 223.961 0.107 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (766 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (62 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -89685,7 +89599,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89715,13 +89629,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 69 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.100 0.058 173.1 +80: Time: 0.013 0.006 198.8 80: (ns/day) (hour/ns) -80: Performance: 25.304 0.948 +80: Performance: 229.376 0.105 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -89735,7 +89649,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89765,13 +89679,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.067 0.034 199.3 +80: Time: 0.011 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 43.653 0.550 +80: Performance: 259.930 0.092 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -89787,7 +89701,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89817,13 +89731,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 59 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.076 0.538 200.0 +80: Time: 0.009 0.004 197.9 80: (ns/day) (hour/ns) -80: Performance: 2.729 8.793 +80: Performance: 340.252 0.071 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -89840,7 +89754,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89870,13 +89784,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.070 0.035 199.1 +80: Time: 0.013 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 41.754 0.575 +80: Performance: 225.061 0.107 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: @@ -89893,7 +89807,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89923,13 +89837,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 66 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.069 0.039 179.6 +80: Time: 0.011 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 38.148 0.629 +80: Performance: 255.430 0.094 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 80: @@ -89946,7 +89860,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -89976,16 +89890,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 61 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.101 0.051 198.6 +80: Time: 0.014 0.007 199.0 80: (ns/day) (hour/ns) -80: Performance: 28.946 0.829 +80: Performance: 211.861 0.113 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (1866 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (61 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -90005,7 +89919,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90036,22 +89950,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 11.7%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 5.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: -80: NOTE: 5.7 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.032 198.7 +80: Time: 0.012 0.006 197.6 80: (ns/day) (hour/ns) -80: Performance: 46.153 0.520 +80: Performance: 247.334 0.097 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90070,7 +89978,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90102,17 +90010,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.2%. -80: The balanceable part of the MD step is 29%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. -80: +80: Average load imbalance: 0.3%. +80: The balanceable part of the MD step is 58%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.041 195.2 +80: Time: 0.011 0.006 196.1 80: (ns/day) (hour/ns) -80: Performance: 35.752 0.671 +80: Performance: 259.782 0.092 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90141,7 +90047,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90172,18 +90078,17 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.4%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.2%. -80: +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 6.9%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.5%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.081 0.041 198.7 +80: Time: 0.009 0.005 196.5 80: (ns/day) (hour/ns) -80: Performance: 35.916 0.668 +80: Performance: 323.892 0.074 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90213,7 +90118,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90245,15 +90150,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 3.8%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.077 0.063 122.2 +80: Time: 0.015 0.008 197.9 80: (ns/day) (hour/ns) -80: Performance: 23.459 1.023 +80: Performance: 191.808 0.125 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -90283,7 +90188,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90315,15 +90220,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 7.6%. -80: The balanceable part of the MD step is 1%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.131 0.066 198.9 +80: Time: 0.015 0.008 197.9 80: (ns/day) (hour/ns) -80: Performance: 22.292 1.077 +80: Performance: 190.327 0.126 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 80: @@ -90353,7 +90258,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90384,19 +90289,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.3%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.1%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.186 0.093 198.8 +80: Time: 0.015 0.007 197.8 80: (ns/day) (hour/ns) -80: Performance: 15.739 1.525 +80: Performance: 198.160 0.121 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (889 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (64 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -90424,7 +90330,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90456,15 +90362,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.4%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 1.0%. +80: The balanceable part of the MD step is 60%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.108 0.054 199.2 +80: Time: 0.017 0.009 198.4 80: (ns/day) (hour/ns) -80: Performance: 27.042 0.887 +80: Performance: 167.601 0.143 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90491,7 +90397,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90522,16 +90428,17 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 4.0%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.3%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.040 198.9 +80: Time: 0.014 0.007 197.6 80: (ns/day) (hour/ns) -80: Performance: 36.435 0.659 +80: Performance: 210.730 0.114 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90560,7 +90467,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90592,18 +90499,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: -80: NOTE: 12 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.040 197.1 +80: Time: 0.017 0.009 198.1 80: (ns/day) (hour/ns) -80: Performance: 36.337 0.660 +80: Performance: 168.804 0.142 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -90633,7 +90537,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90665,15 +90569,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.0%. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.159 0.080 198.6 +80: Time: 0.038 0.019 199.1 80: (ns/day) (hour/ns) -80: Performance: 18.366 1.307 +80: Performance: 77.895 0.308 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -90703,7 +90607,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90736,14 +90640,14 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 3.1%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.7%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.077 0.039 198.9 +80: Time: 0.016 0.008 198.0 80: (ns/day) (hour/ns) -80: Performance: 37.853 0.634 +80: Performance: 179.045 0.134 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 80: @@ -90773,7 +90677,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90805,18 +90709,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.079 0.040 198.7 +80: Time: 0.016 0.008 197.9 80: (ns/day) (hour/ns) -80: Performance: 37.004 0.649 +80: Performance: 186.685 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (772 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (84 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -90836,7 +90740,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90868,15 +90772,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.081 0.041 198.2 +80: Time: 0.017 0.009 198.3 80: (ns/day) (hour/ns) -80: Performance: 36.158 0.664 +80: Performance: 171.211 0.140 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -90895,7 +90799,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90927,15 +90831,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 1.4%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.056 0.028 198.6 +80: Time: 0.015 0.008 197.8 80: (ns/day) (hour/ns) -80: Performance: 51.849 0.463 +80: Performance: 193.565 0.124 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -90956,7 +90860,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -90988,15 +90892,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.0%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: Average load imbalance: 2.7%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.031 196.9 +80: Time: 0.013 0.006 197.4 80: (ns/day) (hour/ns) -80: Performance: 47.083 0.510 +80: Performance: 231.954 0.103 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91018,7 +90922,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -91050,15 +90954,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.0%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.5%. +80: Average load imbalance: 2.1%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.078 0.039 198.1 +80: Time: 0.018 0.009 198.1 80: (ns/day) (hour/ns) -80: Performance: 37.311 0.643 +80: Performance: 160.771 0.149 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: @@ -91080,7 +90984,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -91112,15 +91016,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.032 197.9 +80: Time: 0.017 0.008 198.0 80: (ns/day) (hour/ns) -80: Performance: 46.345 0.518 +80: Performance: 176.173 0.136 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 80: @@ -91142,7 +91046,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -91174,21 +91078,19 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.0%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.1%. +80: Average load imbalance: 4.0%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.2%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.335 0.189 177.5 +80: Time: 0.017 0.009 198.1 80: (ns/day) (hour/ns) -80: Performance: 7.775 3.087 +80: Performance: 166.561 0.144 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (756 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (74 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -91203,7 +91105,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91234,9 +91136,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.077 0.039 198.7 +80: Time: 0.015 0.008 198.1 80: (ns/day) (hour/ns) -80: Performance: 38.073 0.630 +80: Performance: 191.617 0.125 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91250,7 +91152,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91280,13 +91182,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 21 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.031 197.8 +80: Time: 0.010 0.005 196.6 80: (ns/day) (hour/ns) -80: Performance: 48.028 0.500 +80: Performance: 303.388 0.079 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91310,7 +91209,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91341,9 +91240,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.019 196.3 +80: Time: 0.009 0.005 196.4 80: (ns/day) (hour/ns) -80: Performance: 78.542 0.306 +80: Performance: 320.147 0.075 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91368,7 +91267,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91398,13 +91297,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 27 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.119 0.060 198.1 +80: Time: 0.016 0.008 197.6 80: (ns/day) (hour/ns) -80: Performance: 24.442 0.982 +80: Performance: 176.045 0.136 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -91429,7 +91325,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91459,13 +91355,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 34 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.278 0.172 161.0 +80: Time: 0.014 0.007 197.6 80: (ns/day) (hour/ns) -80: Performance: 8.516 2.818 +80: Performance: 210.629 0.114 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 80: @@ -91490,7 +91383,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91520,16 +91413,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.031 197.5 +80: Time: 0.015 0.008 197.8 80: (ns/day) (hour/ns) -80: Performance: 47.493 0.505 +80: Performance: 187.915 0.128 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (987 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (66 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -91552,7 +91442,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91583,9 +91473,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.099 0.050 199.1 +80: Time: 0.019 0.010 198.1 80: (ns/day) (hour/ns) -80: Performance: 29.443 0.815 +80: Performance: 152.908 0.157 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91607,7 +91497,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91638,9 +91528,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.034 0.017 196.8 +80: Time: 0.013 0.007 197.6 80: (ns/day) (hour/ns) -80: Performance: 85.941 0.279 +80: Performance: 224.720 0.107 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91664,7 +91554,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91695,9 +91585,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.071 0.036 196.4 +80: Time: 0.012 0.006 197.2 80: (ns/day) (hour/ns) -80: Performance: 40.857 0.587 +80: Performance: 238.031 0.101 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -91722,7 +91612,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91753,9 +91643,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.078 0.039 198.0 +80: Time: 0.015 0.007 197.8 80: (ns/day) (hour/ns) -80: Performance: 37.451 0.641 +80: Performance: 198.033 0.121 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -91780,7 +91670,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91811,9 +91701,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.111 0.056 199.1 +80: Time: 0.017 0.009 198.1 80: (ns/day) (hour/ns) -80: Performance: 26.237 0.915 +80: Performance: 169.280 0.142 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 80: @@ -91838,7 +91728,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91869,12 +91759,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.182 0.091 198.5 +80: Time: 0.019 0.010 198.2 80: (ns/day) (hour/ns) -80: Performance: 16.062 1.494 +80: Performance: 153.054 0.157 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (876 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (74 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -91889,7 +91779,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91919,13 +91809,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 17 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.166 0.084 199.2 +80: Time: 0.016 0.008 198.2 80: (ns/day) (hour/ns) -80: Performance: 17.573 1.366 +80: Performance: 185.100 0.130 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -91939,7 +91826,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -91969,13 +91856,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 9 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.106 0.054 198.1 +80: Time: 0.014 0.007 197.2 80: (ns/day) (hour/ns) -80: Performance: 27.348 0.878 +80: Performance: 214.371 0.112 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -91991,7 +91875,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92022,9 +91906,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.104 0.081 128.3 +80: Time: 0.011 0.006 197.2 80: (ns/day) (hour/ns) -80: Performance: 18.149 1.322 +80: Performance: 255.807 0.094 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92041,7 +91925,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92072,9 +91956,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.083 0.058 144.1 +80: Time: 0.016 0.008 197.9 80: (ns/day) (hour/ns) -80: Performance: 25.477 0.942 +80: Performance: 185.952 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: @@ -92091,7 +91975,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92122,9 +92006,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.095 0.048 198.3 +80: Time: 0.017 0.008 198.0 80: (ns/day) (hour/ns) -80: Performance: 30.788 0.780 +80: Performance: 175.403 0.137 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 80: @@ -92141,7 +92025,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92172,12 +92056,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.187 0.107 175.0 +80: Time: 0.015 0.007 197.8 80: (ns/day) (hour/ns) -80: Performance: 13.741 1.747 +80: Performance: 199.414 0.120 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (887 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (69 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -92192,7 +92076,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92222,12 +92106,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.079 0.040 198.6 +80: Time: 0.017 0.009 198.4 80: (ns/day) (hour/ns) -80: Performance: 36.907 0.650 +80: Performance: 168.633 0.142 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92241,7 +92123,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92272,9 +92154,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.040 199.0 +80: Time: 0.017 0.009 198.1 80: (ns/day) (hour/ns) -80: Performance: 36.557 0.657 +80: Performance: 171.693 0.140 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92298,7 +92180,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92329,9 +92211,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.095 0.048 197.6 +80: Time: 0.012 0.006 197.5 80: (ns/day) (hour/ns) -80: Performance: 30.513 0.787 +80: Performance: 232.055 0.103 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92356,7 +92238,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92386,13 +92268,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 13 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.138 0.069 198.6 +80: Time: 0.015 0.008 197.9 80: (ns/day) (hour/ns) -80: Performance: 21.204 1.132 +80: Performance: 191.602 0.125 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: @@ -92417,7 +92296,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92448,9 +92327,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.090 0.045 198.9 +80: Time: 0.017 0.008 198.0 80: (ns/day) (hour/ns) -80: Performance: 32.598 0.736 +80: Performance: 176.110 0.136 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 80: @@ -92475,7 +92354,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92506,12 +92385,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.119 0.060 198.7 +80: Time: 0.016 0.008 198.0 80: (ns/day) (hour/ns) -80: Performance: 24.504 0.979 +80: Performance: 185.975 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (613 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (73 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -92532,7 +92411,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92562,13 +92441,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 10 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.091 0.046 198.8 +80: Time: 0.022 0.011 198.6 80: (ns/day) (hour/ns) -80: Performance: 32.139 0.747 +80: Performance: 134.798 0.178 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92588,7 +92464,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92619,9 +92495,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.098 0.049 199.0 +80: Time: 0.015 0.007 197.5 80: (ns/day) (hour/ns) -80: Performance: 29.784 0.806 +80: Performance: 199.285 0.120 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92651,7 +92527,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92682,9 +92558,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.090 0.045 198.9 +80: Time: 0.016 0.008 197.7 80: (ns/day) (hour/ns) -80: Performance: 32.617 0.736 +80: Performance: 186.132 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -92715,7 +92591,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92746,9 +92622,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.105 0.053 199.0 +80: Time: 0.017 0.008 197.4 80: (ns/day) (hour/ns) -80: Performance: 27.744 0.865 +80: Performance: 172.995 0.139 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -92779,7 +92655,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92809,13 +92685,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.144 0.072 199.3 +80: Time: 0.016 0.008 197.8 80: (ns/day) (hour/ns) -80: Performance: 20.282 1.183 +80: Performance: 185.420 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 80: @@ -92846,7 +92719,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92877,12 +92750,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.120 0.060 199.1 +80: Time: 0.019 0.010 198.2 80: (ns/day) (hour/ns) -80: Performance: 24.352 0.986 +80: Performance: 152.522 0.157 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (842 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (78 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -92897,7 +92770,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92928,9 +92801,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.088 0.044 198.7 +80: Time: 0.015 0.008 198.0 80: (ns/day) (hour/ns) -80: Performance: 33.202 0.723 +80: Performance: 193.255 0.124 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -92944,7 +92817,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -92975,9 +92848,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.066 0.033 197.7 +80: Time: 0.013 0.007 197.6 80: (ns/day) (hour/ns) -80: Performance: 44.222 0.543 +80: Performance: 217.313 0.110 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -92993,7 +92866,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -93024,9 +92897,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.074 0.037 198.5 +80: Time: 0.014 0.007 197.5 80: (ns/day) (hour/ns) -80: Performance: 39.661 0.605 +80: Performance: 213.720 0.112 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93043,7 +92916,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -93073,13 +92946,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.121 0.061 198.9 +80: Time: 0.015 0.008 197.7 80: (ns/day) (hour/ns) -80: Performance: 24.203 0.992 +80: Performance: 194.758 0.123 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -93096,7 +92966,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -93127,9 +92997,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.104 0.053 197.4 +80: Time: 0.019 0.009 198.2 80: (ns/day) (hour/ns) -80: Performance: 27.972 0.858 +80: Performance: 156.898 0.153 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 80: @@ -93146,7 +93016,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 80: @@ -93176,21 +93046,19 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.126 0.063 198.9 +80: Time: 0.017 0.009 198.1 80: (ns/day) (hour/ns) -80: Performance: 23.168 1.036 +80: Performance: 168.548 0.142 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (807 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (27269 ms total) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (72 ms) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1656 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (27501 ms total) +80: [==========] 25 tests from 1 test suite ran. (1674 ms total) 80: [ PASSED ] 25 tests. -80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 27.57 sec +80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 1.69 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -93226,7 +93094,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93255,9 +93123,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.7 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 37.988 0.632 +81: Performance: 210.245 0.114 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93283,7 +93151,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93312,9 +93180,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.6 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 53.711 0.447 +81: Performance: 249.913 0.096 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93350,7 +93218,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93379,9 +93247,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.6 +81: Time: 0.005 0.005 99.1 81: (ns/day) (hour/ns) -81: Performance: 65.335 0.367 +81: Performance: 274.793 0.087 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93418,7 +93286,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93447,9 +93315,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.043 99.8 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 33.886 0.708 +81: Performance: 199.469 0.120 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -93486,7 +93354,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93515,9 +93383,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.8 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 35.702 0.672 +81: Performance: 222.992 0.108 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -93554,7 +93422,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93583,12 +93451,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 99.2 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 112.705 0.213 +81: Performance: 210.511 0.114 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (8676 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1101 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -93615,7 +93483,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93644,9 +93512,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.5 +81: Time: 0.007 0.007 98.4 81: (ns/day) (hour/ns) -81: Performance: 67.725 0.354 +81: Performance: 216.450 0.111 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -93672,7 +93540,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93701,9 +93569,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.6 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 53.865 0.446 +81: Performance: 264.471 0.091 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -93731,7 +93599,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93760,9 +93628,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.6 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 50.548 0.475 +81: Performance: 253.972 0.094 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -93791,7 +93659,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93820,9 +93688,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.815 0.815 100.0 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 1.802 13.315 +81: Performance: 208.191 0.115 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -93851,7 +93719,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93880,9 +93748,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.7 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 50.497 0.475 +81: Performance: 234.609 0.102 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -93911,7 +93779,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -93940,12 +93808,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.035 0.035 99.8 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 41.774 0.575 +81: Performance: 201.491 0.119 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (7386 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1062 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -93972,7 +93840,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -94001,9 +93869,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.7 +81: Time: 0.007 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 40.269 0.596 +81: Performance: 195.079 0.123 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94029,7 +93897,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -94058,9 +93926,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.027 99.7 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 55.346 0.434 +81: Performance: 254.097 0.094 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94088,7 +93956,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -94117,9 +93985,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.7 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 59.507 0.403 +81: Performance: 303.567 0.079 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94148,7 +94016,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -94177,9 +94045,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.5 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 69.562 0.345 +81: Performance: 230.604 0.104 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -94208,7 +94076,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -94237,9 +94105,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.6 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 62.686 0.383 +81: Performance: 210.943 0.114 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -94268,7 +94136,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -94297,12 +94165,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.028 0.028 99.6 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 52.952 0.453 +81: Performance: 204.698 0.117 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (7423 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1062 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -94324,7 +94192,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94354,9 +94222,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.066 0.066 99.9 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 22.169 1.083 +81: Performance: 209.153 0.115 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94377,7 +94245,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94407,9 +94275,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.6 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 80.006 0.300 +81: Performance: 237.001 0.101 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94440,7 +94308,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94470,9 +94338,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.7 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 67.992 0.353 +81: Performance: 292.651 0.082 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94504,7 +94372,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94534,9 +94402,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.2 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 124.817 0.192 +81: Performance: 218.678 0.110 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -94568,7 +94436,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94598,9 +94466,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.5 +81: Time: 0.010 0.010 99.6 81: (ns/day) (hour/ns) -81: Performance: 63.424 0.378 +81: Performance: 151.840 0.158 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -94632,7 +94500,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94662,12 +94530,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.8 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 40.639 0.591 +81: Performance: 196.749 0.122 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (7603 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1068 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -94689,7 +94557,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94718,12 +94586,10 @@ 81: 81: Writing final coordinates. 81: -81: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.4 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 58.414 0.411 +81: Performance: 212.853 0.113 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -94744,7 +94610,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94774,9 +94640,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.6 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 67.463 0.356 +81: Performance: 239.656 0.100 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -94799,7 +94665,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94829,9 +94695,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 98.7 +81: Time: 0.026 0.026 99.9 81: (ns/day) (hour/ns) -81: Performance: 131.690 0.182 +81: Performance: 57.444 0.418 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -94855,7 +94721,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94885,9 +94751,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.7 +81: Time: 0.007 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 44.652 0.537 +81: Performance: 195.450 0.123 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -94911,7 +94777,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94941,9 +94807,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.4 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 60.482 0.397 +81: Performance: 223.729 0.107 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -94967,7 +94833,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -94997,12 +94863,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.7 +81: Time: 0.008 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 45.792 0.524 +81: Performance: 179.903 0.133 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (6211 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1087 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -95024,7 +94890,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95054,9 +94920,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.7 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 40.913 0.587 +81: Performance: 202.325 0.119 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95077,7 +94943,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95107,9 +94973,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.031 0.031 99.7 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 47.481 0.505 +81: Performance: 290.389 0.083 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95132,7 +94998,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95162,9 +95028,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.3 +81: Time: 0.006 0.006 99.3 81: (ns/day) (hour/ns) -81: Performance: 93.179 0.258 +81: Performance: 229.419 0.105 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95188,7 +95054,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95218,9 +95084,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 98.6 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 68.488 0.350 +81: Performance: 237.174 0.101 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -95244,7 +95110,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95274,9 +95140,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.7 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 45.393 0.529 +81: Performance: 216.610 0.111 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -95300,7 +95166,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95330,12 +95196,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.051 0.051 99.8 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 28.822 0.833 +81: Performance: 203.683 0.118 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (7547 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1059 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -95357,7 +95223,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95387,9 +95253,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 61.549 0.390 +81: Performance: 204.372 0.117 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95410,7 +95276,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95440,9 +95306,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.035 0.045 76.4 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 32.447 0.740 +81: Performance: 291.861 0.082 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95473,7 +95339,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95503,9 +95369,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.030 99.4 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 49.735 0.483 +81: Performance: 299.975 0.080 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95537,7 +95403,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95567,9 +95433,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.012 0.012 99.2 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 121.736 0.197 +81: Performance: 145.820 0.165 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -95601,7 +95467,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95631,9 +95497,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.6 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 61.187 0.392 +81: Performance: 217.943 0.110 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -95665,7 +95531,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95695,12 +95561,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.8 +81: Time: 0.008 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 40.905 0.587 +81: Performance: 180.092 0.133 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (6563 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1062 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -95722,7 +95588,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95752,9 +95618,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.037 99.7 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 40.183 0.597 +81: Performance: 207.665 0.116 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -95775,7 +95641,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95805,9 +95671,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.7 +81: Time: 0.004 0.004 99.3 81: (ns/day) (hour/ns) -81: Performance: 50.788 0.473 +81: Performance: 332.735 0.072 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -95830,7 +95696,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95860,9 +95726,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.6 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 66.731 0.360 +81: Performance: 303.194 0.079 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -95886,7 +95752,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95916,9 +95782,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.7 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 53.914 0.445 +81: Performance: 234.636 0.102 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -95942,7 +95808,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -95972,9 +95838,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 98.7 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 86.890 0.276 +81: Performance: 228.119 0.105 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -95998,7 +95864,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96028,12 +95894,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.5 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 90.880 0.264 +81: Performance: 232.818 0.103 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (7076 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1056 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -96055,7 +95921,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96084,13 +95950,10 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 17 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.026 99.7 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 56.105 0.428 +81: Performance: 203.293 0.118 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96111,7 +95974,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96141,9 +96004,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.4 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 79.619 0.301 +81: Performance: 273.975 0.088 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96166,7 +96029,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96196,9 +96059,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 98.8 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 176.648 0.136 +81: Performance: 272.111 0.088 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96222,7 +96085,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96252,9 +96115,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.026 99.6 +81: Time: 0.011 0.011 99.7 81: (ns/day) (hour/ns) -81: Performance: 56.900 0.422 +81: Performance: 129.801 0.185 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -96278,7 +96141,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96308,9 +96171,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.8 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 45.231 0.531 +81: Performance: 207.967 0.115 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -96334,7 +96197,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -96364,12 +96227,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.026 99.7 +81: Time: 0.007 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 55.625 0.431 +81: Performance: 195.599 0.123 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (5459 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1064 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -96396,7 +96259,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96425,9 +96288,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.044 99.8 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 33.708 0.712 +81: Performance: 170.380 0.141 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96453,7 +96316,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96482,9 +96345,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.011 0.011 99.1 +81: Time: 0.007 0.007 99.7 81: (ns/day) (hour/ns) -81: Performance: 138.167 0.174 +81: Performance: 201.696 0.119 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96520,7 +96383,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96549,9 +96412,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.045 0.045 99.8 +81: Time: 0.006 0.006 99.7 81: (ns/day) (hour/ns) -81: Performance: 32.682 0.734 +81: Performance: 232.624 0.103 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96588,7 +96451,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96617,9 +96480,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.045 0.045 99.8 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 32.371 0.741 +81: Performance: 179.384 0.134 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -96656,7 +96519,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96685,9 +96548,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.053 0.053 99.9 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 27.750 0.865 +81: Performance: 170.606 0.141 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -96724,7 +96587,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96753,12 +96616,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.019 0.019 99.6 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 77.071 0.311 +81: Performance: 168.737 0.142 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (4169 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1066 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -96785,7 +96648,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96814,9 +96677,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.5 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 91.708 0.262 +81: Performance: 171.461 0.140 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -96842,7 +96705,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96871,9 +96734,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.6 +81: Time: 0.007 0.007 99.7 81: (ns/day) (hour/ns) -81: Performance: 49.820 0.482 +81: Performance: 209.794 0.114 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -96901,7 +96764,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96930,9 +96793,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.8 +81: Time: 0.007 0.007 99.7 81: (ns/day) (hour/ns) -81: Performance: 44.986 0.534 +81: Performance: 204.101 0.118 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -96961,7 +96824,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -96989,12 +96852,10 @@ 81: 81: Writing final coordinates. 81: -81: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.056 0.056 99.8 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 26.229 0.915 +81: Performance: 177.939 0.135 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -97023,7 +96884,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -97052,9 +96913,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.050 0.050 99.8 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 29.367 0.817 +81: Performance: 169.010 0.142 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -97083,7 +96944,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -97112,12 +96973,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.045 0.045 99.8 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 32.360 0.742 +81: Performance: 177.780 0.135 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (6098 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1066 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -97139,7 +97000,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97169,9 +97030,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.050 0.050 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 29.374 0.817 +81: Performance: 178.361 0.135 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97192,7 +97053,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97222,9 +97083,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 49.367 0.486 +81: Performance: 218.787 0.110 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97255,7 +97116,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97285,9 +97146,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.037 0.037 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 39.687 0.605 +81: Performance: 192.820 0.124 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97319,7 +97180,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97349,9 +97210,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.034 0.034 99.7 +81: Time: 0.010 0.010 99.8 81: (ns/day) (hour/ns) -81: Performance: 43.517 0.552 +81: Performance: 144.229 0.166 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -97383,7 +97244,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97413,9 +97274,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.045 0.045 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 32.517 0.738 +81: Performance: 174.635 0.137 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -97447,7 +97308,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97477,12 +97338,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.7 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 37.881 0.634 +81: Performance: 153.070 0.157 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (8061 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1073 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -97504,7 +97365,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97534,9 +97395,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.8 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 36.475 0.658 +81: Performance: 166.264 0.144 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97557,7 +97418,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97587,9 +97448,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.031 0.031 99.7 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 47.659 0.504 +81: Performance: 182.715 0.131 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -97612,7 +97473,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97642,9 +97503,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.7 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 44.419 0.540 +81: Performance: 181.948 0.132 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -97668,7 +97529,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97698,9 +97559,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.043 99.8 +81: Time: 0.009 0.009 99.6 81: (ns/day) (hour/ns) -81: Performance: 34.348 0.699 +81: Performance: 166.072 0.145 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -97724,7 +97585,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97754,9 +97615,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.060 0.060 99.8 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 24.349 0.986 +81: Performance: 167.905 0.143 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -97780,7 +97641,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 81: @@ -97810,18 +97671,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.7 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 51.162 0.469 +81: Performance: 165.004 0.145 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (6170 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (88448 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1073 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (13906 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (88666 ms total) +81: [==========] 13 tests from 1 test suite ran. (13924 ms total) 81: [ PASSED ] 13 tests. -81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 88.73 sec +81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 13.94 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -97857,7 +97718,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -97890,19 +97751,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 15.2%. -82: The balanceable part of the MD step is 14%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.1%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 36 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.039 199.3 +82: Time: 0.014 0.007 198.7 82: (ns/day) (hour/ns) -82: Performance: 37.961 0.632 +82: Performance: 202.538 0.118 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -97928,7 +97789,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -97962,18 +97823,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.2%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: Average load imbalance: 2.1%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.028 0.014 197.8 +82: Time: 0.011 0.005 197.0 82: (ns/day) (hour/ns) -82: Performance: 102.213 0.235 +82: Performance: 268.330 0.089 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98009,7 +97870,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98044,17 +97905,17 @@ 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.038 199.1 +82: Time: 0.010 0.005 196.9 82: (ns/day) (hour/ns) -82: Performance: 38.215 0.628 +82: Performance: 281.627 0.085 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98091,7 +97952,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98125,18 +97986,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 6.8%. -82: The balanceable part of the MD step is 1%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 2.8%. +82: The balanceable part of the MD step is 37%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 27 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.134 0.067 199.5 +82: Time: 0.015 0.008 198.8 82: (ns/day) (hour/ns) -82: Performance: 21.898 1.096 +82: Performance: 190.671 0.126 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -98173,7 +98034,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98207,18 +98068,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.076 0.056 135.1 +82: Time: 0.016 0.008 198.8 82: (ns/day) (hour/ns) -82: Performance: 26.103 0.919 +82: Performance: 187.232 0.128 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: @@ -98255,7 +98116,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98289,21 +98150,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 38%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 64 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.097 0.051 192.2 +82: Time: 0.013 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 29.037 0.827 +82: Performance: 225.899 0.106 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (9190 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1166 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -98330,7 +98191,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98364,18 +98225,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.0%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 42 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.089 0.045 199.4 +82: Time: 0.013 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 32.769 0.732 +82: Performance: 217.305 0.110 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98401,7 +98262,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98435,18 +98296,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.9%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.5%. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 57 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.043 0.022 198.3 +82: Time: 0.010 0.005 198.2 82: (ns/day) (hour/ns) -82: Performance: 67.301 0.357 +82: Performance: 278.219 0.086 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98474,7 +98335,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98508,18 +98369,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 43%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 52 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.045 0.023 197.8 +82: Time: 0.010 0.005 197.0 82: (ns/day) (hour/ns) -82: Performance: 64.113 0.374 +82: Performance: 304.505 0.079 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98548,7 +98409,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98582,18 +98443,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.2%. +82: Average load imbalance: 1.0%. 82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 58 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.053 0.027 197.3 +82: Time: 0.013 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 54.379 0.441 +82: Performance: 223.008 0.108 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -98622,7 +98483,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98656,18 +98517,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 38 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.773 0.887 200.0 +82: Time: 0.013 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 1.656 14.491 +82: Performance: 219.664 0.109 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: @@ -98696,7 +98557,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98730,25 +98591,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.6%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.3%. -82: +82: Average load imbalance: 2.8%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: -82: NOTE: 16 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.164 1.082 200.0 +82: Time: 0.014 0.007 198.3 82: (ns/day) (hour/ns) -82: Performance: 1.357 17.684 +82: Performance: 204.872 0.117 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (8871 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1145 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -98775,7 +98632,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98809,18 +98666,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.076 0.038 199.3 +82: Time: 0.013 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 38.481 0.624 +82: Performance: 220.952 0.109 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -98846,7 +98703,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98880,18 +98737,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.7%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: -82: NOTE: 63 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.046 0.023 198.4 +82: Time: 0.010 0.005 197.5 82: (ns/day) (hour/ns) -82: Performance: 63.490 0.378 +82: Performance: 292.227 0.082 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -98919,7 +98776,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -98952,19 +98809,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.9%. +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 5.9%. 82: The balanceable part of the MD step is 44%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Part of the total run time spent waiting due to load imbalance: 2.6%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.051 0.026 199.0 +82: Time: 0.009 0.005 197.4 82: (ns/day) (hour/ns) -82: Performance: 57.572 0.417 +82: Performance: 319.599 0.075 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -98993,7 +98850,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -99027,17 +98884,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 3.1%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +82: NOTE: 46 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.843 0.922 199.9 +82: Time: 0.013 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 1.593 15.063 +82: Performance: 220.841 0.109 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -99066,7 +98924,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -99100,18 +98958,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.1%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: Average load imbalance: 4.2%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: -82: NOTE: 54 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.096 0.048 199.2 +82: Time: 0.019 0.009 199.0 82: (ns/day) (hour/ns) -82: Performance: 30.625 0.784 +82: Performance: 157.188 0.153 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: @@ -99140,7 +98998,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -99174,21 +99032,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.064 0.032 199.2 +82: Time: 0.015 0.007 198.7 82: (ns/day) (hour/ns) -82: Performance: 45.435 0.528 +82: Performance: 196.720 0.122 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (6957 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1143 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -99210,7 +99068,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99243,9 +99101,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.030 0.015 197.8 +82: Time: 0.013 0.006 198.4 82: (ns/day) (hour/ns) -82: Performance: 96.417 0.249 +82: Performance: 229.843 0.104 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99266,7 +99124,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99298,13 +99156,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 21 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.061 0.031 198.3 +82: Time: 0.014 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 47.521 0.505 +82: Performance: 205.627 0.117 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99335,7 +99190,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99368,9 +99223,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.050 0.025 198.6 +82: Time: 0.009 0.005 197.3 82: (ns/day) (hour/ns) -82: Performance: 58.896 0.408 +82: Performance: 313.086 0.077 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99402,7 +99257,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99435,9 +99290,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.052 0.026 198.8 +82: Time: 0.023 0.011 199.1 82: (ns/day) (hour/ns) -82: Performance: 55.921 0.429 +82: Performance: 127.777 0.188 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -99469,7 +99324,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99502,9 +99357,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.078 0.039 198.8 +82: Time: 0.013 0.006 198.4 82: (ns/day) (hour/ns) -82: Performance: 37.225 0.645 +82: Performance: 227.723 0.105 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: @@ -99536,7 +99391,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99569,12 +99424,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.063 0.032 198.5 +82: Time: 0.014 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 46.212 0.519 +82: Performance: 213.947 0.112 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (6286 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1148 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -99596,7 +99451,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99629,9 +99484,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.097 0.049 198.9 +82: Time: 0.013 0.006 198.3 82: (ns/day) (hour/ns) -82: Performance: 30.011 0.800 +82: Performance: 227.689 0.105 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -99652,7 +99507,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99685,9 +99540,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.084 0.042 199.1 +82: Time: 0.010 0.005 197.9 82: (ns/day) (hour/ns) -82: Performance: 34.942 0.687 +82: Performance: 287.348 0.084 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -99710,7 +99565,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99743,9 +99598,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.076 0.038 198.6 +82: Time: 0.012 0.006 198.1 82: (ns/day) (hour/ns) -82: Performance: 38.230 0.628 +82: Performance: 246.670 0.097 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -99769,7 +99624,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99802,9 +99657,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.071 0.036 199.1 +82: Time: 0.013 0.006 198.3 82: (ns/day) (hour/ns) -82: Performance: 41.154 0.583 +82: Performance: 231.911 0.103 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -99828,7 +99683,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99860,13 +99715,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.113 0.059 190.7 +82: Time: 0.013 0.006 198.3 82: (ns/day) (hour/ns) -82: Performance: 24.795 0.968 +82: Performance: 228.772 0.105 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: @@ -99890,7 +99742,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99923,12 +99775,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.101 0.051 198.8 +82: Time: 0.012 0.006 198.3 82: (ns/day) (hour/ns) -82: Performance: 28.973 0.828 +82: Performance: 236.437 0.102 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (7822 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1141 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -99950,7 +99802,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -99983,9 +99835,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.050 0.025 199.0 +82: Time: 0.013 0.007 198.4 82: (ns/day) (hour/ns) -82: Performance: 58.978 0.407 +82: Performance: 225.090 0.107 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100006,7 +99858,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100038,13 +99890,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 6 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.042 0.021 198.5 +82: Time: 0.017 0.009 198.8 82: (ns/day) (hour/ns) -82: Performance: 69.305 0.346 +82: Performance: 168.212 0.143 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100067,7 +99916,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100100,9 +99949,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.074 0.037 199.2 +82: Time: 0.014 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 39.549 0.607 +82: Performance: 208.887 0.115 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100126,7 +99975,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100158,13 +100007,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.097 0.074 130.5 +82: Time: 0.013 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 19.754 1.215 +82: Performance: 220.190 0.109 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -100188,7 +100034,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100221,9 +100067,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.039 199.0 +82: Time: 0.013 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 38.140 0.629 +82: Performance: 220.002 0.109 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: @@ -100247,7 +100093,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100279,17 +100125,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 21 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.085 0.043 199.4 +82: Time: 0.014 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 34.366 0.698 +82: Performance: 210.252 0.114 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (6612 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1146 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -100311,7 +100153,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100344,9 +100186,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.065 0.033 199.3 +82: Time: 0.018 0.009 199.0 82: (ns/day) (hour/ns) -82: Performance: 45.174 0.531 +82: Performance: 161.390 0.149 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100367,7 +100209,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100400,9 +100242,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.0 +82: Time: 0.012 0.006 198.6 82: (ns/day) (hour/ns) -82: Performance: 49.612 0.484 +82: Performance: 241.616 0.099 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100433,7 +100275,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100466,9 +100308,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.056 0.029 197.5 +82: Time: 0.010 0.005 198.3 82: (ns/day) (hour/ns) -82: Performance: 51.491 0.466 +82: Performance: 296.453 0.081 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100500,7 +100342,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100533,9 +100375,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.085 0.043 198.8 +82: Time: 0.021 0.010 199.0 82: (ns/day) (hour/ns) -82: Performance: 34.333 0.699 +82: Performance: 142.003 0.169 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -100567,7 +100409,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100599,13 +100441,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 27 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.177 0.120 147.1 +82: Time: 0.012 0.006 198.1 82: (ns/day) (hour/ns) -82: Performance: 12.217 1.965 +82: Performance: 241.611 0.099 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: @@ -100637,7 +100476,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100670,12 +100509,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.164 0.082 199.4 +82: Time: 0.013 0.007 198.3 82: (ns/day) (hour/ns) -82: Performance: 17.902 1.341 +82: Performance: 223.672 0.107 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (5386 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1149 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -100697,7 +100536,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100729,13 +100568,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 9 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.140 0.070 199.2 +82: Time: 0.014 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 20.839 1.152 +82: Performance: 206.482 0.116 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -100756,7 +100592,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100789,9 +100625,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.062 0.031 197.9 +82: Time: 0.009 0.005 197.9 82: (ns/day) (hour/ns) -82: Performance: 46.971 0.511 +82: Performance: 320.380 0.075 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -100814,7 +100650,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100847,9 +100683,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.117 0.059 199.7 +82: Time: 0.009 0.005 197.9 82: (ns/day) (hour/ns) -82: Performance: 25.043 0.958 +82: Performance: 320.056 0.075 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -100873,7 +100709,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100906,9 +100742,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.290 0.145 199.7 +82: Time: 0.012 0.006 198.4 82: (ns/day) (hour/ns) -82: Performance: 10.123 2.371 +82: Performance: 236.564 0.101 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -100932,7 +100768,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -100965,9 +100801,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.189 0.095 199.4 +82: Time: 0.012 0.006 197.5 82: (ns/day) (hour/ns) -82: Performance: 15.511 1.547 +82: Performance: 249.877 0.096 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: @@ -100991,7 +100827,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101024,12 +100860,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.105 0.053 199.4 +82: Time: 0.013 0.006 198.5 82: (ns/day) (hour/ns) -82: Performance: 27.941 0.859 +82: Performance: 229.607 0.105 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (5234 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1141 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -101051,7 +100887,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101084,9 +100920,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.085 0.043 199.1 +82: Time: 0.013 0.006 198.6 82: (ns/day) (hour/ns) -82: Performance: 34.552 0.695 +82: Performance: 227.934 0.105 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101107,7 +100943,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101139,12 +100975,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.132 0.094 140.7 +82: Time: 0.010 0.005 198.3 82: (ns/day) (hour/ns) -82: Performance: 15.636 1.535 +82: Performance: 279.069 0.086 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101167,7 +101001,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101200,9 +101034,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.039 198.9 +82: Time: 0.011 0.005 198.3 82: (ns/day) (hour/ns) -82: Performance: 37.933 0.633 +82: Performance: 275.457 0.087 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101226,7 +101060,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101259,9 +101093,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.052 0.026 198.7 +82: Time: 0.012 0.006 198.4 82: (ns/day) (hour/ns) -82: Performance: 56.401 0.426 +82: Performance: 245.247 0.098 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -101285,7 +101119,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101318,9 +101152,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.072 0.036 198.9 +82: Time: 0.012 0.006 198.5 82: (ns/day) (hour/ns) -82: Performance: 40.853 0.587 +82: Performance: 240.320 0.100 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: @@ -101344,7 +101178,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -101377,12 +101211,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.093 0.047 199.2 +82: Time: 0.013 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 31.568 0.760 +82: Performance: 218.298 0.110 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (8575 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1144 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -101409,7 +101243,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101442,19 +101276,16 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 3.7%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.3%. 82: The balanceable part of the MD step is 60%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.2%. -82: +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: -82: NOTE: 23 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.124 0.062 198.9 +82: Time: 0.016 0.008 198.1 82: (ns/day) (hour/ns) -82: Performance: 23.654 1.015 +82: Performance: 179.105 0.134 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101480,7 +101311,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101514,17 +101345,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.1%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. -82: +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.096 0.049 197.1 +82: Time: 0.014 0.007 197.6 82: (ns/day) (hour/ns) -82: Performance: 30.183 0.795 +82: Performance: 213.432 0.112 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -101560,7 +101389,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101594,18 +101423,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.2%. -82: +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: -82: NOTE: 17 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.095 0.049 196.0 +82: Time: 0.012 0.006 197.3 82: (ns/day) (hour/ns) -82: Performance: 30.220 0.794 +82: Performance: 237.746 0.101 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -101642,7 +101468,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101676,15 +101502,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.133 0.079 169.8 +82: Time: 0.017 0.008 198.0 82: (ns/day) (hour/ns) -82: Performance: 18.684 1.284 +82: Performance: 173.462 0.138 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -101721,7 +101547,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101754,19 +101580,16 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 5.0%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.0%. -82: +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 5.5%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.7%. 82: -82: NOTE: 9 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.179 0.112 160.0 +82: Time: 0.016 0.008 197.9 82: (ns/day) (hour/ns) -82: Performance: 13.158 1.824 +82: Performance: 184.842 0.130 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: @@ -101803,7 +101626,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101837,21 +101660,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.5%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.6%. -82: +82: Average load imbalance: 2.5%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: -82: NOTE: 17 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.141 0.071 198.2 +82: Time: 0.017 0.009 198.1 82: (ns/day) (hour/ns) -82: Performance: 20.662 1.162 +82: Performance: 167.822 0.143 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (6883 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1151 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -101878,7 +101698,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101912,18 +101732,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 31%, load imbalance is computed from this. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 57%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 15 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.086 0.043 198.2 +82: Time: 0.017 0.008 198.1 82: (ns/day) (hour/ns) -82: Performance: 33.993 0.706 +82: Performance: 174.878 0.137 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -101949,7 +101766,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -101983,15 +101800,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 54%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.076 0.038 198.8 +82: Time: 0.016 0.008 198.0 82: (ns/day) (hour/ns) -82: Performance: 38.256 0.627 +82: Performance: 177.158 0.135 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102019,7 +101836,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -102053,15 +101870,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. -82: The balanceable part of the MD step is 4%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 3.3%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.064 0.032 198.1 +82: Time: 0.014 0.007 197.6 82: (ns/day) (hour/ns) -82: Performance: 45.252 0.530 +82: Performance: 211.294 0.114 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102090,7 +101907,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -102124,15 +101941,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.038 198.9 +82: Time: 0.018 0.009 198.1 82: (ns/day) (hour/ns) -82: Performance: 38.175 0.629 +82: Performance: 166.139 0.144 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -102161,7 +101978,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -102195,15 +102012,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.072 0.036 196.9 +82: Time: 0.017 0.009 197.9 82: (ns/day) (hour/ns) -82: Performance: 40.321 0.595 +82: Performance: 172.100 0.139 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: @@ -102232,7 +102049,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -102266,18 +102083,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 55%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.073 0.037 198.7 +82: Time: 0.016 0.008 197.9 82: (ns/day) (hour/ns) -82: Performance: 39.976 0.600 +82: Performance: 182.674 0.131 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (7560 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1152 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -102299,7 +102116,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102331,13 +102148,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 6 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.079 0.040 198.5 +82: Time: 0.017 0.008 198.0 82: (ns/day) (hour/ns) -82: Performance: 36.690 0.654 +82: Performance: 176.014 0.136 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102358,7 +102172,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102391,9 +102205,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.071 0.036 195.8 +82: Time: 0.014 0.007 197.5 82: (ns/day) (hour/ns) -82: Performance: 40.768 0.589 +82: Performance: 208.339 0.115 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102424,7 +102238,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102457,9 +102271,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.082 0.042 197.8 +82: Time: 0.012 0.006 197.0 82: (ns/day) (hour/ns) -82: Performance: 35.290 0.680 +82: Performance: 232.348 0.103 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102491,7 +102305,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102523,13 +102337,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 28 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.214 0.108 199.0 +82: Time: 0.017 0.009 197.9 82: (ns/day) (hour/ns) -82: Performance: 13.658 1.757 +82: Performance: 171.793 0.140 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -102561,7 +102372,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102594,9 +102405,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.095 0.048 198.8 +82: Time: 0.015 0.008 197.6 82: (ns/day) (hour/ns) -82: Performance: 30.904 0.777 +82: Performance: 193.748 0.124 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: @@ -102628,7 +102439,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102661,12 +102472,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.074 0.037 198.6 +82: Time: 0.015 0.008 197.6 82: (ns/day) (hour/ns) -82: Performance: 39.495 0.608 +82: Performance: 192.847 0.124 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (7871 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1149 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -102688,7 +102499,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102720,13 +102531,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 100 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.550 0.775 199.9 +82: Time: 0.017 0.009 197.6 82: (ns/day) (hour/ns) -82: Performance: 1.895 12.665 +82: Performance: 167.090 0.144 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -102747,7 +102555,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102779,13 +102587,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 13 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.055 0.028 195.9 +82: Time: 0.014 0.007 197.2 82: (ns/day) (hour/ns) -82: Performance: 51.976 0.462 +82: Performance: 213.380 0.112 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -102808,7 +102613,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102841,9 +102646,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.097 0.051 189.7 +82: Time: 0.015 0.008 197.5 82: (ns/day) (hour/ns) -82: Performance: 28.663 0.837 +82: Performance: 192.516 0.125 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -102867,7 +102672,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102900,9 +102705,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.141 0.071 198.7 +82: Time: 0.016 0.008 197.6 82: (ns/day) (hour/ns) -82: Performance: 20.707 1.159 +82: Performance: 180.134 0.133 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -102926,7 +102731,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -102959,9 +102764,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.095 0.048 198.8 +82: Time: 0.017 0.008 197.7 82: (ns/day) (hour/ns) -82: Performance: 30.888 0.777 +82: Performance: 174.400 0.138 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: @@ -102985,7 +102790,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 82: @@ -103017,22 +102822,19 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 35 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.968 1.487 199.6 +82: Time: 0.017 0.009 197.8 82: (ns/day) (hour/ns) -82: Performance: 0.988 24.293 +82: Performance: 166.433 0.144 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (8110 ms) -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (95364 ms total) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1151 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (14932 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (95609 ms total) +82: [==========] 13 tests from 1 test suite ran. (14950 ms total) 82: [ PASSED ] 13 tests. -82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 95.64 sec +82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 14.97 sec test 83 Start 83: MdrunFEPTests @@ -103073,7 +102875,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103087,7 +102889,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 994303995 +83: Setting the LD random seed to -402665745 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -103126,12 +102928,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.693 0.347 199.9 +83: Time: 0.065 0.032 199.7 83: (ns/day) (hour/ns) -83: Performance: 5.231 4.588 +83: Performance: 55.869 0.430 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (1136 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (250 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -103163,7 +102965,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103177,7 +102979,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -313558069 +83: Setting the LD random seed to -579342497 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -103216,11 +103018,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.671 0.336 199.9 +83: Time: 0.060 0.030 199.7 83: (ns/day) (hour/ns) -83: Performance: 5.406 4.439 +83: Performance: 60.089 0.399 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (871 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (111 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -103260,7 +103062,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103274,7 +103076,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -2298945 +83: Setting the LD random seed to -203427969 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -103313,11 +103115,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.529 0.265 199.9 +83: Time: 0.045 0.023 199.6 83: (ns/day) (hour/ns) -83: Performance: 6.859 3.499 +83: Performance: 80.469 0.298 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (761 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (104 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -103356,7 +103158,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -134283305 +83: Setting the LD random seed to 2136963915 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -103401,7 +103203,7 @@ 83: There were 5 NOTEs 83: 83: There were 2 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 83: @@ -103439,14 +103241,12 @@ 83: 83: Writing final coordinates. 83: -83: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.634 0.317 199.9 +83: Time: 0.054 0.027 199.7 83: (ns/day) (hour/ns) -83: Performance: 5.722 4.194 +83: Performance: 66.623 0.360 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (732 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (201 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -103485,7 +103285,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to 2138560191 +83: Setting the LD random seed to -1214255940 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -103534,7 +103334,7 @@ 83: There were 5 NOTEs 83: 83: There were 2 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 50, rlist from 1.004 to 1.102 83: @@ -103573,11 +103373,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.879 0.440 199.9 +83: Time: 0.051 0.026 199.6 83: (ns/day) (hour/ns) -83: Performance: 4.126 5.817 +83: Performance: 70.958 0.338 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (621 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (41 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -103614,7 +103414,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103628,7 +103428,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to 1065347813 +83: Setting the LD random seed to -625017641 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -103667,11 +103467,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 3.275 1.638 200.0 +83: Time: 0.222 0.111 199.9 83: (ns/day) (hour/ns) -83: Performance: 5.328 4.504 +83: Performance: 78.584 0.305 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2190 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (194 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -103738,7 +103538,7 @@ 83: There were 2 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103752,7 +103552,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -292558603 +83: Setting the LD random seed to -1358989555 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103789,11 +103589,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.856 0.428 199.9 +83: Time: 0.085 0.042 199.8 83: (ns/day) (hour/ns) -83: Performance: 4.235 5.667 +83: Performance: 42.702 0.562 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (1150 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (123 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -103866,7 +103666,7 @@ 83: There were 3 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103880,7 +103680,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1115717634 +83: Setting the LD random seed to -1610614833 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103917,11 +103717,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.612 0.306 199.9 +83: Time: 0.082 0.041 199.8 83: (ns/day) (hour/ns) -83: Performance: 5.926 4.050 +83: Performance: 44.392 0.541 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (725 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (123 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -103948,7 +103748,7 @@ 83: There were 2 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -103962,7 +103762,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -564140625 +83: Setting the LD random seed to 865983965 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -103999,11 +103799,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.697 0.349 199.9 +83: Time: 0.035 0.017 199.4 83: (ns/day) (hour/ns) -83: Performance: 5.202 4.614 +83: Performance: 104.775 0.229 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (1035 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (96 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -104024,7 +103824,7 @@ 83: There was 1 NOTE 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -104042,11 +103842,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.222 0.111 199.5 +83: Time: 0.017 0.009 198.8 83: (ns/day) (hour/ns) -83: Performance: 16.309 1.472 +83: Performance: 208.246 0.115 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 2147375351 +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -101714951 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -104079,7 +103879,7 @@ 83: Estimate for the relative computational load of the PME mesh part: 0.88 83: 83: This run will generate roughly 0 Mb of data -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (608 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (88 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -104114,7 +103914,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -104128,7 +103928,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -469917770 +83: Setting the LD random seed to 1073663864 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -104165,11 +103965,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.533 0.267 199.8 +83: Time: 0.055 0.028 199.8 83: (ns/day) (hour/ns) -83: Performance: 6.806 3.526 +83: Performance: 65.639 0.366 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (667 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (108 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -104204,7 +104004,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -104218,7 +104018,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -537539529 +83: Setting the LD random seed to -806404139 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -104255,17 +104055,17 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.214 0.107 199.7 +83: Time: 0.036 0.018 199.7 83: (ns/day) (hour/ns) -83: Performance: 16.906 1.420 +83: Performance: 99.930 0.240 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (495 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (10997 ms total) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (97 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1543 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (11216 ms total) +83: [==========] 12 tests from 1 test suite ran. (1562 ms total) 83: [ PASSED ] 12 tests. -83/87 Test #83: MdrunFEPTests ............................. Passed 11.25 sec +83/87 Test #83: MdrunFEPTests ............................. Passed 1.57 sec test 84 Start 84: MdrunPullTests @@ -104291,7 +104091,7 @@ 84: 2 3 5 0.575 nm 0.600 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -104323,11 +104123,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.182 0.091 199.7 +84: Time: 0.036 0.018 199.5 84: (ns/day) (hour/ns) -84: Performance: 19.888 1.207 +84: Performance: 100.126 0.240 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1097 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (216 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104344,7 +104144,7 @@ 84: 2 3 5 0.301 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -104376,11 +104176,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.549 0.275 199.9 +84: Time: 0.036 0.018 199.5 84: (ns/day) (hour/ns) -84: Performance: 6.605 3.634 +84: Performance: 100.338 0.239 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1051 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (214 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104400,7 +104200,7 @@ 84: 3 3 8 0.331 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -104431,14 +104231,12 @@ 84: 84: Writing final coordinates. 84: -84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.576 0.288 199.9 +84: Time: 0.039 0.020 199.5 84: (ns/day) (hour/ns) -84: Performance: 6.295 3.812 +84: Performance: 92.129 0.261 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (1580 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (205 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -104457,7 +104255,7 @@ 84: 2 3 5 0.050 nm 0.000 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -104489,17 +104287,17 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.236 0.118 199.7 +84: Time: 0.037 0.019 199.5 84: (ns/day) (hour/ns) -84: Performance: 15.326 1.566 +84: Performance: 97.705 0.246 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (1745 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (5475 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (203 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (839 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (5689 ms total) +84: [==========] 4 tests from 1 test suite ran. (858 ms total) 84: [ PASSED ] 4 tests. -84/87 Test #84: MdrunPullTests ............................ Passed 5.78 sec +84/87 Test #84: MdrunPullTests ............................ Passed 0.87 sec test 85 Start 85: MdrunRotationTests @@ -104530,7 +104328,7 @@ 85: trr version: GMX_trn_file (single precision) 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104543,7 +104341,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1979514879 +85: Setting the LD random seed to -268456196 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104560,13 +104358,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.173 0.087 199.6 +85: Time: 0.019 0.010 199.3 85: (ns/day) (hour/ns) -85: Performance: 51.747 0.464 +85: Performance: 468.632 0.051 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (133 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (15 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104587,7 +104385,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104600,7 +104398,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -4234402 +85: Setting the LD random seed to -455307270 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104616,16 +104414,14 @@ 85: 85: Writing final coordinates. 85: -85: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.164 0.082 199.5 +85: Time: 0.019 0.009 199.3 85: (ns/day) (hour/ns) -85: Performance: 54.497 0.440 +85: Performance: 475.311 0.050 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (115 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (14 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104646,7 +104442,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104659,7 +104455,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -150996417 +85: Setting the LD random seed to -17302529 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104676,13 +104472,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.103 0.052 199.4 +85: Time: 0.018 0.009 199.2 85: (ns/day) (hour/ns) -85: Performance: 86.697 0.277 +85: Performance: 509.508 0.047 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (91 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (13 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104703,7 +104499,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104716,7 +104512,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -570441986 +85: Setting the LD random seed to -4489218 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104733,13 +104529,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.104 0.052 199.5 +85: Time: 0.015 0.007 199.1 85: (ns/day) (hour/ns) -85: Performance: 86.294 0.278 +85: Performance: 610.792 0.039 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (137 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (12 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104760,7 +104556,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104773,7 +104569,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -41959489 +85: Setting the LD random seed to 2058857471 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104789,17 +104585,14 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: 25 % of the run time was spent in pair search, -85: you might want to increase nstlist (this has no effect on accuracy) -85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.1 +85: Time: 0.018 0.009 199.3 85: (ns/day) (hour/ns) -85: Performance: 136.486 0.176 +85: Performance: 487.244 0.049 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (47 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (14 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104820,7 +104613,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104833,7 +104626,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1215324212 +85: Setting the LD random seed to -324305235 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104850,13 +104643,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.047 0.024 199.1 +85: Time: 0.017 0.008 199.2 85: (ns/day) (hour/ns) -85: Performance: 188.557 0.127 +85: Performance: 531.465 0.045 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (42 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (13 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104877,7 +104670,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104890,7 +104683,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -286857 +85: Setting the LD random seed to -1428423361 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104907,13 +104700,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.110 0.055 199.4 +85: Time: 0.015 0.008 199.2 85: (ns/day) (hour/ns) -85: Performance: 81.793 0.293 +85: Performance: 597.469 0.040 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (80 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (12 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104934,7 +104727,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -104947,7 +104740,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -176169601 +85: Setting the LD random seed to -344720725 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -104964,13 +104757,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.082 0.041 199.5 +85: Time: 0.016 0.008 199.2 85: (ns/day) (hour/ns) -85: Performance: 109.326 0.220 +85: Performance: 553.996 0.043 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (151 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (12 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -104991,7 +104784,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -105004,7 +104797,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -536874117 +85: Setting the LD random seed to 1474034559 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -105021,13 +104814,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.118 0.059 199.4 +85: Time: 0.019 0.009 198.9 85: (ns/day) (hour/ns) -85: Performance: 76.123 0.315 +85: Performance: 475.071 0.051 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (78 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (14 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -105048,7 +104841,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -105061,7 +104854,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1023107999 +85: Setting the LD random seed to -673988656 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -105078,13 +104871,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.163 0.082 199.6 +85: Time: 0.017 0.009 199.3 85: (ns/day) (hour/ns) -85: Performance: 54.931 0.437 +85: Performance: 518.509 0.046 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (101 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (13 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -105105,7 +104898,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -105118,7 +104911,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -646580993 +85: Setting the LD random seed to -68700122 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -105135,13 +104928,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.120 0.060 199.4 +85: Time: 0.027 0.013 199.5 85: (ns/day) (hour/ns) -85: Performance: 74.681 0.321 +85: Performance: 337.340 0.071 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (131 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (18 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -105162,7 +104955,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -105175,7 +104968,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1212160513 +85: Setting the LD random seed to 234092012 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -105192,19 +104985,19 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.102 0.051 199.5 +85: Time: 0.020 0.010 199.4 85: (ns/day) (hour/ns) -85: Performance: 88.087 0.272 +85: Performance: 440.603 0.054 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (75 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (1190 ms total) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (15 ms) +85: [----------] 12 tests from RotationWorks/RotationTest (170 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (1431 ms total) +85: [==========] 12 tests from 1 test suite ran. (190 ms total) 85: [ PASSED ] 12 tests. -85/87 Test #85: MdrunRotationTests ........................ Passed 1.49 sec +85/87 Test #85: MdrunRotationTests ........................ Passed 0.20 sec test 86 Start 86: MdrunSimulatorComparison @@ -105217,7 +105010,7 @@ 86: 86: YOU HAVE 82 DISABLED TESTS 86: -86/87 Test #86: MdrunSimulatorComparison .................. Passed 0.06 sec +86/87 Test #86: MdrunSimulatorComparison .................. Passed 0.01 sec test 87 Start 87: MdrunVirtualSiteTests @@ -105258,7 +105051,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -105286,24 +105079,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 9.3%. -87: The balanceable part of the MD step is 33%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.1%. +87: Average load imbalance: 1.7%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.8%. 87: 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.536 0.768 200.0 +87: Time: 0.015 0.008 198.9 87: (ns/day) (hour/ns) -87: Performance: 1.012 23.705 +87: Performance: 103.111 0.233 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: trr version: GMX_trn_file (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (905 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (13 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -105329,7 +105122,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -105357,23 +105150,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 2.5%. +87: The balanceable part of the MD step is 42%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.560 0.780 199.9 +87: Time: 0.013 0.006 198.4 87: (ns/day) (hour/ns) -87: Performance: 0.996 24.086 +87: Performance: 122.897 0.195 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (855 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (11 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -105400,7 +105193,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -105428,23 +105221,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.5%. -87: The balanceable part of the MD step is 32%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.2%. +87: Average load imbalance: 2.6%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.1%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.128 0.564 200.0 +87: Time: 0.022 0.011 199.0 87: (ns/day) (hour/ns) -87: Performance: 1.379 17.407 +87: Performance: 70.840 0.339 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (608 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -105471,7 +105264,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105505,18 +105298,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.201 0.601 200.0 +87: Time: 0.012 0.006 198.4 87: (ns/day) (hour/ns) -87: Performance: 1.295 18.536 +87: Performance: 125.958 0.191 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (696 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -105543,7 +105336,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105581,14 +105374,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.086 0.043 199.4 +87: Time: 0.037 0.019 199.5 87: (ns/day) (hour/ns) -87: Performance: 18.091 1.327 +87: Performance: 41.436 0.579 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (113 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (27 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -105615,7 +105408,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105649,18 +105442,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.056 0.028 199.1 +87: Time: 0.014 0.007 198.6 87: (ns/day) (hour/ns) -87: Performance: 27.729 0.866 +87: Performance: 106.873 0.225 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (172 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -105692,7 +105485,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105726,18 +105519,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.064 0.032 199.2 +87: Time: 0.012 0.006 198.4 87: (ns/day) (hour/ns) -87: Performance: 24.049 0.998 +87: Performance: 125.244 0.192 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (140 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -105769,7 +105562,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105803,18 +105596,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 57 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.077 0.039 199.0 +87: Time: 0.012 0.006 198.3 87: (ns/day) (hour/ns) -87: Performance: 20.169 1.190 +87: Performance: 133.250 0.180 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (113 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (14 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -105846,7 +105639,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -105880,18 +105673,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.073 0.037 199.3 +87: Time: 0.012 0.006 198.3 87: (ns/day) (hour/ns) -87: Performance: 21.119 1.136 +87: Performance: 125.887 0.191 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (158 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -105918,7 +105711,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -105946,23 +105739,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 3.4%. -87: The balanceable part of the MD step is 37%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 1.3%. +87: Average load imbalance: 5.7%. +87: The balanceable part of the MD step is 43%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.5%. 87: 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.079 0.040 199.3 +87: Time: 0.013 0.007 198.7 87: (ns/day) (hour/ns) -87: Performance: 19.654 1.221 +87: Performance: 116.983 0.205 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (99 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (11 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -105988,7 +105781,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -106016,23 +105809,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.2%. -87: The balanceable part of the MD step is 40%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.1%. +87: Average load imbalance: 1.6%. +87: The balanceable part of the MD step is 46%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.7%. 87: 87: -87: NOTE: 61 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.080 0.046 174.4 +87: Time: 0.012 0.006 198.2 87: (ns/day) (hour/ns) -87: Performance: 16.895 1.421 +87: Performance: 133.345 0.180 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (98 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (10 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -106061,7 +105854,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106095,18 +105888,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.071 0.036 199.4 +87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) -87: Performance: 21.688 1.107 +87: Performance: 112.008 0.214 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (202 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -106133,7 +105926,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106167,18 +105960,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 58 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.071 0.036 198.3 +87: Time: 0.013 0.007 198.5 87: (ns/day) (hour/ns) -87: Performance: 21.710 1.105 +87: Performance: 116.090 0.207 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (148 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -106207,7 +106000,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106241,18 +106034,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 69 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.110 0.075 146.8 +87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) -87: Performance: 10.423 2.303 +87: Performance: 112.183 0.214 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (175 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -106279,7 +106072,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106313,18 +106106,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.073 0.036 199.2 +87: Time: 0.012 0.006 198.4 87: (ns/day) (hour/ns) -87: Performance: 21.356 1.124 +87: Performance: 127.744 0.188 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (114 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -106353,7 +106146,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106387,18 +106180,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 53 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.079 0.040 199.0 +87: Time: 0.012 0.006 198.5 87: (ns/day) (hour/ns) -87: Performance: 19.614 1.224 +87: Performance: 134.132 0.179 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (141 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (14 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -106425,7 +106218,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106459,22 +106252,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 12 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 12 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 1.056 0.550 192.1 +87: Time: 0.012 0.006 198.5 87: (ns/day) (hour/ns) -87: Performance: 1.414 16.973 +87: Performance: 131.239 0.183 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (1080 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (14 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -106501,7 +106290,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 87: @@ -106535,18 +106324,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 57 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.071 0.036 198.3 +87: Time: 0.012 0.006 198.5 87: (ns/day) (hour/ns) -87: Performance: 21.716 1.105 +87: Performance: 125.353 0.191 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (540 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -106585,7 +106374,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -106619,18 +106408,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 60 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.094 0.047 198.9 +87: Time: 0.013 0.007 198.6 87: (ns/day) (hour/ns) -87: Performance: 16.432 1.461 +87: Performance: 118.989 0.202 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (197 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (19 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -106657,7 +106446,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -106691,18 +106480,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 48 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.068 0.034 199.2 +87: Time: 0.011 0.006 198.4 87: (ns/day) (hour/ns) -87: Performance: 22.727 1.056 +87: Performance: 137.592 0.174 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (108 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (18 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -106729,7 +106518,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 87: @@ -106767,14 +106556,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.037 0.018 198.8 +87: Time: 0.015 0.007 198.7 87: (ns/day) (hour/ns) -87: Performance: 42.247 0.568 +87: Performance: 106.231 0.226 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (107 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (20 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -106787,26 +106576,26 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (6782 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (334 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (7004 ms total) +87: [==========] 37 tests from 2 test suites ran. (352 ms total) 87: [ PASSED ] 37 tests. -87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 7.06 sec +87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.36 sec 100% tests passed, 0 tests failed out of 87 Label Time Summary: -GTest = 866.54 sec*proc (85 tests) -IntegrationTest = 421.06 sec*proc (28 tests) -MpiTest = 609.34 sec*proc (21 tests) -QuickGpuTest = 148.59 sec*proc (20 tests) -SlowGpuTest = 620.41 sec*proc (14 tests) -SlowTest = 417.88 sec*proc (13 tests) -UnitTest = 27.60 sec*proc (44 tests) +GTest = 117.86 sec*proc (85 tests) +IntegrationTest = 55.30 sec*proc (28 tests) +MpiTest = 73.19 sec*proc (21 tests) +QuickGpuTest = 15.07 sec*proc (20 tests) +SlowGpuTest = 89.18 sec*proc (14 tests) +SlowTest = 60.03 sec*proc (13 tests) +UnitTest = 2.53 sec*proc (44 tests) -Total Test time (real) = 482.30 sec -/usr/bin/make -j20 -C build/basic-dp tests +Total Test time (real) = 69.76 sec +/usr/bin/make -j42 -C build/basic-dp tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/make -f CMakeFiles/Makefile2 tests @@ -106816,117 +106605,117 @@ /usr/bin/make -f CMakeFiles/Makefile2 CMakeFiles/tests.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs 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to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 0%] Built target scanner +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 0%] Built target mdrun_objlib /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 0%] Built target lmfit_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -[ 0%] Built target lmfit_objlib -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +[ 0%] Built target scanner +[ 0%] Built target mdrun_objlib [ 0%] Built target linearalgebra -[ 1%] Built target tng_io_obj +[ 0%] Built target energyanalysis /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 1%] Built target release-version-info -[ 2%] Built target options +[ 1%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 5%] Built target thread_mpi +[ 1%] Built target release-version-info +[ 4%] Built target thread_mpi +[ 5%] Built target options make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 8%] Built target colvars_objlib -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 8%] Built target energyanalysis -[ 9%] Built target pulling +[ 6%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +[ 9%] Built target colvars_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -106949,32 +106738,32 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 62%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 64%] Built target nblib -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -[ 65%] Built target gmxapi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 64%] Built target gmxapi +[ 65%] Built target nblib +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. @@ -107041,558 +106830,483 @@ [ 68%] Built target testutils /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend /usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make 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/build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd 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cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulatorcomparison.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/depend +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/alignedallocator.cpp.o -MF CMakeFiles/utility-test.dir/alignedallocator.cpp.o.d -o CMakeFiles/utility-test.dir/alignedallocator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calc_verletbuf.cpp -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/awh_setup.cpp.o -MF CMakeFiles/awh-test.dir/awh_setup.cpp.o.d -o CMakeFiles/awh-test.dir/awh_setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/awh_setup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests/CMakeFiles/fft-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o" "CMakeFiles/utility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/testutils-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-mpi-test.dir/mpitest.cpp.o" "CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-mpi-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvars.cpp -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/CMakeFiles/math-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && 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/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/bonded.cpp -[ 68%] Built target utility-mpi-test -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/exclusions.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests/CMakeFiles/timing-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build +/usr/bin/make -f 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o.d -o CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/mock_helptopic.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem 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src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestdata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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../../../lib/libtestutils.a ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/energyreader.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target testutils-test -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/testsystems.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/arrayref.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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../../../../bin/applied_forces-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target applied_forces-test -/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp 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/usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -MF CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmebsplinetest.cpp +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target mdrun_test_infrastructure -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/bonded.cpp.o -MF CMakeFiles/listed_forces-test.dir/bonded.cpp.o.d -o CMakeFiles/listed_forces-test.dir/bonded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/bonded.cpp +/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build +/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fft/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/clfftinitializer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib 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src/gromacs/math/tests/CMakeFiles/math-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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../../../../bin/domdec-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target domdec-test -/usr/bin/make -f src/gromacs/math/tests/CMakeFiles/math-test.dir/build.make src/gromacs/math/tests/CMakeFiles/math-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp 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+/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_stream_manager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nonbonded-fep-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target nonbonded-fep-test -/usr/bin/make -f src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/build.make 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 68%] Built target density_fitting_applied_forces-test -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build.make src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/ebin.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 69%] Built target domdec-mpi-test -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/com.cpp.o -MF CMakeFiles/pbcutil-test.dir/com.cpp.o.d -o CMakeFiles/pbcutil-test.dir/com.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/com.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpformat.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/hostallocator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/hardware-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/colvars_applied_forces-test.dir/link.txt --verbose=1 -[ 69%] Built target listed_forces-test -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -MF CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o.d -o CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/arrayrefwithpadding.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/CMakeFiles/options-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -MF CMakeFiles/random-test.dir/exponentialdistribution.cpp.o.d -o CMakeFiles/random-test.dir/exponentialdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/exponentialdistribution.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -MF CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o.d -o CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/abstractoptionstorage.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/boxmatrix.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/coordinatetransformation.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 69%] Built target colvars_applied_forces-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -MF CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/devicetransfers.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 69%] Built target mdrunutility-test-shared -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fft/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fft-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/depend +/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build +/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/CMakeFiles/random-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/random/tests/CMakeFiles/random-test.dir/build.make src/gromacs/random/tests/CMakeFiles/random-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -MF CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o.d -o CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/accessor_policy.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biassharing.cpp.o -MF CMakeFiles/awh-test.dir/biassharing.cpp.o.d -o CMakeFiles/awh-test.dir/biassharing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biassharing.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 70%] Built target fft-test -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build.make src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/manager.cpp.o -MF CMakeFiles/restraintpotential-test.dir/manager.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/manager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/tests/manager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpwritercontext.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/restraint/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/restraint/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/restraint/tests/CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/restraintpotential-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/tables/tests/CMakeFiles/table-test.dir/build.make src/gromacs/tables/tests/CMakeFiles/table-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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&& /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include 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70%] Built target restraintpotential-test -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/matrix.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/gammadistribution.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 70%] Built target hardware-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/multidimarray.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/neldermead.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -MF CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmesplinespreadtest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/mdspan.cpp.o -MF CMakeFiles/mdspan-test.dir/mdspan.cpp.o.d -o CMakeFiles/mdspan-test.dir/mdspan.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/mdspan.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoption.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/expanded.cpp.o -MF CMakeFiles/mdlib-test.dir/expanded.cpp.o.d -o CMakeFiles/mdlib-test.dir/expanded.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/expanded.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 70%] Built target timing-test -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/CMakeFiles/topology-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/pull.cpp.o -MF CMakeFiles/pull-test.dir/pull.cpp.o.d -o CMakeFiles/pull-test.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests/pull.cpp +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build +/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/atoms.cpp.o -MF CMakeFiles/topology-test.dir/atoms.cpp.o.d -o CMakeFiles/topology-test.dir/atoms.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -MF CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o.d -o CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmetestcommon.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gpu_utils-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/tabulatednormaldistribution.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 70%] Built target gpu_utils-test -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/entropy.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/CMakeFiles/simd-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/editconf.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/base.cpp.o -MF CMakeFiles/simd-test.dir/base.cpp.o.d -o CMakeFiles/simd-test.dir/base.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/base.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target taskassignment-test -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/CMakeFiles/compat-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx3-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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CMakeFiles/mdspan-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build +make[4]: Leaving directory 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-make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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src/testutils/tests/CMakeFiles/testutils-test.dir/interactivetest.cpp.o -MF CMakeFiles/testutils-test.dir/interactivetest.cpp.o.d -o CMakeFiles/testutils-test.dir/interactivetest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/tests/interactivetest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/nb_free_energy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calc_verletbuf.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfitting.cpp +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmminputgenerator.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -MF CMakeFiles/applied_forces-test.dir/electricfield.cpp.o.d -o CMakeFiles/applied_forces-test.dir/electricfield.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests/electricfield.cpp +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/hashedmap.cpp.o -MF CMakeFiles/domdec-test.dir/hashedmap.cpp.o.d -o CMakeFiles/domdec-test.dir/hashedmap.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests/hashedmap.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -MF CMakeFiles/nbnxm-test.dir/exclusions.cpp.o.d -o CMakeFiles/nbnxm-test.dir/exclusions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/exclusions.cpp +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target table-test -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsoptions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genconf.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target pull-test -/usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" +[ 68%] Built target utility-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/arrayref.cpp.o -MF CMakeFiles/utility-test.dir/arrayref.cpp.o.d -o CMakeFiles/utility-test.dir/arrayref.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/arrayref.cpp +[ 68%] Built target restraintpotential-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/gammadistribution.cpp.o -MF CMakeFiles/random-test.dir/gammadistribution.cpp.o.d -o CMakeFiles/random-test.dir/gammadistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/gammadistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/timing/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/timing-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/timing-test.dir/timing.cpp.o" "CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/timing-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingamplitudelookup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/uniformintdistribution.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 68%] Built target timing-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -MF CMakeFiles/topology-test.dir/exclusionblocks.cpp.o.d -o CMakeFiles/topology-test.dir/exclusionblocks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/exclusionblocks.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -MF CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o -c 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/extensions.cpp.o -MF CMakeFiles/mdspan-test.dir/extensions.cpp.o.d 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar.cpp.o -MF CMakeFiles/simd-test.dir/scalar.cpp.o.d -o CMakeFiles/simd-test.dir/scalar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 72%] Built target pbcutil-test +[ 68%] Built target testutils-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=1 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/awh-test.dir/awh_setup.cpp.o" "CMakeFiles/awh-test.dir/bias.cpp.o" "CMakeFiles/awh-test.dir/biasgrid.cpp.o" "CMakeFiles/awh-test.dir/biassharing.cpp.o" "CMakeFiles/awh-test.dir/biasstate.cpp.o" "CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o" "CMakeFiles/awh-test.dir/friction_metric.cpp.o" "CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tables/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tables/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tables/tests/CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/boxmatrix.cpp.o -MF CMakeFiles/math-test.dir/boxmatrix.cpp.o.d -o CMakeFiles/math-test.dir/boxmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/boxmatrix.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 68%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 68%] Built target compat-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -MF CMakeFiles/math-test.dir/coordinatetransformation.cpp.o.d -o CMakeFiles/math-test.dir/coordinatetransformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/coordinatetransformation.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genion.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pull-test.dir/pull.cpp.o" "CMakeFiles/pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/pulling.dir/output.cpp.o ../CMakeFiles/pulling.dir/pull.cpp.o ../CMakeFiles/pulling.dir/pull_rotation.cpp.o ../CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o ../CMakeFiles/pulling.dir/pullutil.cpp.o ../CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -o ../../../../bin/pull-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lmuparser -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem 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CMakeFiles/ewald-test.dir/pmegathertest.cpp.o.d -o CMakeFiles/ewald-test.dir/pmegathertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 68%] Built target pull-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/taskassignment/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/taskassignment-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/nonbonded-fep-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/taskassignment-test.dir/usergpuids.cpp.o" "CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o ../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/layouts.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernelsetup.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/mtop.cpp.o -MF CMakeFiles/topology-test.dir/mtop.cpp.o.d -o CMakeFiles/topology-test.dir/mtop.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/mtop.cpp +[ 69%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/densityfit.cpp.o -MF CMakeFiles/math-test.dir/densityfit.cpp.o.d -o CMakeFiles/math-test.dir/densityfit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/densityfit.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/symtab.cpp.o -MF CMakeFiles/topology-test.dir/symtab.cpp.o.d -o CMakeFiles/topology-test.dir/symtab.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/symtab.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 70%] Built target domdec-test +[ 70%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/pairs.cpp.o -MF CMakeFiles/listed_forces-test.dir/pairs.cpp.o.d -o CMakeFiles/listed_forces-test.dir/pairs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp +[ 72%] Built target fft-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -MF CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/tabulatednormaldistribution.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 72%] Built target pdb2gmx3-test +[ 72%] Built target nblib_test_infrastructure +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/grompp_directives.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 72%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/trajectorycomparison.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/scalar_math.cpp.o -MF CMakeFiles/simd-test.dir/scalar_math.cpp.o.d -o CMakeFiles/simd-test.dir/scalar_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar_math.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/DependInfo.cmake "--color=" @@ -107600,95 +107314,189 @@ /usr/bin/make -f src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build.make src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/bitmask64.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/scalar.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/mock_datamodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/mock_datamodule.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" "CMakeFiles/ewald-test.dir/pmesplinespreadtest.cpp.o" "CMakeFiles/ewald-test.dir/pmetestcommon.cpp.o" "CMakeFiles/ewald-test.dir/pme.cpp.o" "CMakeFiles/ewald-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/ewald-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/builder.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 73%] Built target ewald-test -/usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -MF CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o.d -o CMakeFiles/analysisdata-test-shared.dir/datatest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/datatest.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx2-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx2-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx2-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxana/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxana-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxana-test.dir/entropy.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_chi.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_mindist.cpp.o" "CMakeFiles/gmxana-test.dir/gmx_traj.cpp.o" "CMakeFiles/gmxana-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxana-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 74%] Built target random-test +/usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/dump.cpp.o -MF CMakeFiles/tool-test.dir/dump.cpp.o.d -o 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdb2gmx1-test.dir/link.txt --verbose=1 +[ 72%] Built target gmxana-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o" "CMakeFiles/pdb2gmx1-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/pdb2gmx1-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -[ 74%] Built target pdb2gmx2-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/qmmm_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/qmmm_applied_forces-test.dir/qmmminputgenerator.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmtopologypreprocessor.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmoptions.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o" "CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/qmmm_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 76%] Built target correlations-test +[ 73%] Built target testutils-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/device_buffer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -MF CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o.d -o CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/outputadapters.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/repeatingsection.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdspan/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdspan-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdspan-test.dir/accessor_policy.cpp.o" "CMakeFiles/mdspan-test.dir/extents.cpp.o" "CMakeFiles/mdspan-test.dir/extensions.cpp.o" "CMakeFiles/mdspan-test.dir/layouts.cpp.o" "CMakeFiles/mdspan-test.dir/mdspan.cpp.o" "CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdspan-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 73%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/topdirs.cpp +[ 73%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/requirements.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pme.cpp +[ 73%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestdata.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/timeunitmanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -P CMakeFiles/mdrun_test_infrastructure.dir/cmake_clean_target.cmake +[ 73%] Built target colvars_applied_forces-test /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settle.cpp.o -MF CMakeFiles/mdlib-test.dir/settle.cpp.o.d -o CMakeFiles/mdlib-test.dir/settle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settle.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun_test_infrastructure.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrun_test_infrastructure.a CMakeFiles/mdrun_test_infrastructure.dir/energyreader.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/energycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/moduletest.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/terminationhelper.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/trajectorycomparison.cpp.o CMakeFiles/mdrun_test_infrastructure.dir/__/__/__/testutils/unittest_main.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build.make src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/checkpoint.cpp.o -MF CMakeFiles/fileio-test.dir/checkpoint.cpp.o.d -o CMakeFiles/fileio-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/checkpoint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/friction_metric.cpp.o -MF CMakeFiles/awh-test.dir/friction_metric.cpp.o.d -o CMakeFiles/awh-test.dir/friction_metric.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/friction_metric.cpp +/usr/bin/ranlib ../../../../lib/libmdrun_test_infrastructure.a +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 73%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setbothtime.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 74%] Built target correlations-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -MF CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o.d -o CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreeserializer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setstarttime.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 76%] Built target gmxana-test +[ 76%] Built target gmxpreprocess-test /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -107696,8 +107504,6 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" @@ -107705,99 +107511,143 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -MF CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/compressed_x_output.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 76%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/poscalc.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/densityfittingmodule.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" 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"CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_stream_manager.cpp.o" "CMakeFiles/gpu_utils-test.dir/hostallocator.cpp.o" "CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o" "CMakeFiles/gpu_utils-test.dir/devicetransfers.cpp.o" "CMakeFiles/gpu_utils-test.dir/device_buffer.cpp.o" "CMakeFiles/gpu_utils-test.dir/gpueventsynchronizer.cpp.o" "CMakeFiles/gpu_utils-test.dir/typecasts.cpp.o" "CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gpu_utils-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectioncollection.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/interactiveMD.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 77%] Built target random-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 77%] Built target gpu_utils-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymapheader.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/readinp.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 76%] Built target pdb2gmx3-test +[ 77%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/swapcoords.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/ewald/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/ewald-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/logger.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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"CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/awh-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdtypes-test.dir/enerdata.cpp.o" "CMakeFiles/mdtypes-test.dir/observablesreducer.cpp.o" "CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o" "CMakeFiles/mdtypes-test.dir/forcebuffers.cpp.o" "CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o" "CMakeFiles/mdtypes-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/boxdeformation.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 78%] Built target awh-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem 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CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/path.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/DependInfo.cmake "--color=" @@ -107805,168 +107655,111 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/exactcontinuation.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 78%] Built target topology-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/mdgpugraph.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -MF CMakeFiles/mdrun-test.dir/swapcoords.cpp.o.d -o CMakeFiles/mdrun-test.dir/swapcoords.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/swapcoords.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -MF CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/trajectory_writing.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/normalmodes.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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/usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/normalmodes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/normalmodes.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 78%] Built target mdrun-modules-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreeserializer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 78%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/simple_mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simple_mdrun.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -MF CMakeFiles/mdrun-test.dir/freezegroups.cpp.o.d -o CMakeFiles/mdrun-test.dir/freezegroups.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freezegroups.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/build +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 80%] Built target options-test +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/requirements.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" "CMakeFiles/coordinateio-test.dir/requirements.cpp.o" "CMakeFiles/coordinateio-test.dir/setatoms.cpp.o" "CMakeFiles/coordinateio-test.dir/setbothtime.cpp.o" "CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o" "CMakeFiles/coordinateio-test.dir/settimestep.cpp.o" "CMakeFiles/coordinateio-test.dir/testmodule.cpp.o" "CMakeFiles/coordinateio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/coordinateio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/range.cpp.o -MF CMakeFiles/utility-test.dir/range.cpp.o.d -o CMakeFiles/utility-test.dir/range.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/range.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisimtest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-single-rank-algorithms-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 80%] Built target mdrun-single-rank-algorithms-test +[ 80%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/mimic.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 80%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src 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../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/treesupport.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 80%] Built target mdrun-multisim-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 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-cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/wholemoleculetransform.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/strconvert.cpp.o -MF CMakeFiles/utility-test.dir/strconvert.cpp.o.d -o CMakeFiles/utility-test.dir/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/strconvert.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -MF CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcdensitymapheader.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 80%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/typetraits.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" @@ -107974,17 +107767,8 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -MF CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o.d -o CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/constantacceleration.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -MF CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o.d -o CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/stringtoenumvalueconverter.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -MF CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o.d -o CMakeFiles/coordinateio-test.dir/setstarttime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/setstarttime.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/readinp.cpp.o -MF CMakeFiles/fileio-test.dir/readinp.cpp.o.d -o CMakeFiles/fileio-test.dir/readinp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/readinp.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/textwriter.cpp.o -MF CMakeFiles/utility-test.dir/textwriter.cpp.o.d -o CMakeFiles/utility-test.dir/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/textwriter.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -MF CMakeFiles/coordinateio-test.dir/settimestep.cpp.o.d -o CMakeFiles/coordinateio-test.dir/settimestep.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/settimestep.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 81%] Built target mdrun-multisim-replex-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" -[ 84%] Built target mdlib-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/typetraits.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/toputils.cpp.o -MF CMakeFiles/selection-test.dir/toputils.cpp.o.d -o CMakeFiles/selection-test.dir/toputils.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/toputils.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/options-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/options-test.dir/abstractoptionstorage.cpp.o" "CMakeFiles/options-test.dir/filenameoption.cpp.o" "CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o" "CMakeFiles/options-test.dir/option.cpp.o" "CMakeFiles/options-test.dir/optionsassigner.cpp.o" "CMakeFiles/options-test.dir/repeatingsection.cpp.o" "CMakeFiles/options-test.dir/timeunitmanager.cpp.o" "CMakeFiles/options-test.dir/treesupport.cpp.o" "CMakeFiles/options-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/options-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 85%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/pull_rotation.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 86%] Built target options-test +[ 80%] Built target mdrun-single-rank-algorithms-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/DependInfo.cmake "--color=" @@ -108055,118 +107815,105 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/virtualsites.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include 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CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_coupling.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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../../../../bin/mdrun-io-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/coordinateio-test.dir/builder.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadaptercontainer.cpp.o" "CMakeFiles/coordinateio-test.dir/outputadapters.cpp.o" "CMakeFiles/coordinateio-test.dir/register.cpp.o" 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/workflow.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 88%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/simd/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/simd-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/simd-test.dir/base.cpp.o" "CMakeFiles/simd-test.dir/bootstrap_loadstore.cpp.o" "CMakeFiles/simd-test.dir/scalar.cpp.o" "CMakeFiles/simd-test.dir/scalar_util.cpp.o" "CMakeFiles/simd-test.dir/scalar_math.cpp.o" "CMakeFiles/simd-test.dir/simd.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o" "CMakeFiles/simd-test.dir/simd_integer.cpp.o" "CMakeFiles/simd-test.dir/simd_math.cpp.o" "CMakeFiles/simd-test.dir/simd_memory.cpp.o" "CMakeFiles/simd-test.dir/simd_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/simd4.cpp.o" "CMakeFiles/simd-test.dir/simd4_floatingpoint.cpp.o" "CMakeFiles/simd-test.dir/simd4_math.cpp.o" "CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o" "CMakeFiles/simd-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/simd-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-setup-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 82%] Built target mdrun-io-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -MF CMakeFiles/nblib-setup-test.dir/interactions.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/interactions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 88%] Built target mdrun-fep-test /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp +[ 85%] Built target mdlib-test +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integration-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/CMakeFiles/nblib-integration-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integration-test.dir/build.make 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/gmxcalculator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/particletype.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbkernelsystem.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fileio-test.dir/checkpoint.cpp.o" "CMakeFiles/fileio-test.dir/confio.cpp.o" "CMakeFiles/fileio-test.dir/filemd5.cpp.o" "CMakeFiles/fileio-test.dir/filetypes.cpp.o" "CMakeFiles/fileio-test.dir/mrcserializer.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymap.cpp.o" "CMakeFiles/fileio-test.dir/mrcdensitymapheader.cpp.o" "CMakeFiles/fileio-test.dir/readinp.cpp.o" "CMakeFiles/fileio-test.dir/timecontrol.cpp.o" "CMakeFiles/fileio-test.dir/fileioxdrserializer.cpp.o" "CMakeFiles/fileio-test.dir/tngio.cpp.o" "CMakeFiles/fileio-test.dir/xvgio.cpp.o" "CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fileio-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -[ 89%] Built target mdrun-test -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 85%] Built target fileio-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/simstate.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 85%] Built target minimize-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp +/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" -[ 89%] Built target mdrun-coordination-basic-test -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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-DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -MF CMakeFiles/nblib-setup-test.dir/molecules.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/molecules.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp +/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/setup.cpp.o -MF CMakeFiles/nblib-util-test.dir/setup.cpp.o.d -o CMakeFiles/nblib-util-test.dir/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/setup.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/particletype.cpp -[ 90%] Built target workflow-details-test +[ 86%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/DependInfo.cmake "--color=" @@ -108174,31 +107921,102 @@ /usr/bin/make -f src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build.make src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpmodule.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-test.dir/domain_decomposition.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_d.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/replicaexchange.cpp.o" "CMakeFiles/mdrun-multisim-replex-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-rotation-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 88%] Built target workflow-details-test +[ 88%] Built target mdrun-multisim-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 88%] Built target mdrun-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/listedtesthelpers.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbnxmsetup.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 88%] Built target selection-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/topology.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include 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CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/typetests.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-simulator-comparison-test +[ 89%] Built target mdrun-mpi-pme-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/virials.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/threadaffinity_mpi.cpp +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpformat.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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../../../../bin/mdrun-non-integrator-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 89%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include 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/build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/shiftforces.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 89%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinemodulemanagertest.cpp +cd 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../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineparser.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-coordination-coupling-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 89%] Built target mdrun-coordination-coupling-test +[ 89%] Built target mdrun-coordination-basic-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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+cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 89%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/DependInfo.cmake "--color=" @@ -108206,6 +108024,11 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/arraydata.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" 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/build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -108213,133 +108036,99 @@ /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target mdrun-coordination-constraints-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 90%] Built target selection-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 92%] Built target utility-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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--verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 89%] Built target gmxapi-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/lifetime.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 93%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/pargs.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 89%] Built target mdrun-fep-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 93%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -[ 93%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/kernels.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_d.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 93%] Built target gmxapi-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/typetests.cpp +[ 89%] Built target nblib-util-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/convert_trj.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o" "CMakeFiles/mdrunutility-test.dir/threadaffinity.cpp.o" "CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 94%] Built target mdrunutility-test -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/topology.cpp.o -MF CMakeFiles/nblib-setup-test.dir/topology.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/topology.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 89%] Built target mdrun-simulator-comparison-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/gyrate.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/hbond.cpp +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 89%] Built target nblib-integrator-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/msd.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 90%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/pairdist.cpp cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/rdf.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 90%] Built target mdrun-rotation-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/average.cpp.o -MF CMakeFiles/analysisdata-test.dir/average.cpp.o.d -o CMakeFiles/analysisdata-test.dir/average.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/average.cpp cd 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../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/c++ -DGMX_DOUBLE=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/basic-dp/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 90%] Built target mdrun-vsites-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/utility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/utility-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/utility-test.dir/alignedallocator.cpp.o" "CMakeFiles/utility-test.dir/arrayref.cpp.o" "CMakeFiles/utility-test.dir/booltype.cpp.o" "CMakeFiles/utility-test.dir/bitmask32.cpp.o" "CMakeFiles/utility-test.dir/bitmask64.cpp.o" "CMakeFiles/utility-test.dir/bitmask128.cpp.o" "CMakeFiles/utility-test.dir/cstringutil.cpp.o" "CMakeFiles/utility-test.dir/defaultinitializationallocator.cpp.o" "CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o" "CMakeFiles/utility-test.dir/fixedcapacityvector.cpp.o" "CMakeFiles/utility-test.dir/inmemoryserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o" "CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o" "CMakeFiles/utility-test.dir/listoflists.cpp.o" "CMakeFiles/utility-test.dir/logger.cpp.o" "CMakeFiles/utility-test.dir/message_string_collector.cpp.o" "CMakeFiles/utility-test.dir/path.cpp.o" "CMakeFiles/utility-test.dir/physicalnodecommunicator.cpp.o" "CMakeFiles/utility-test.dir/range.cpp.o" "CMakeFiles/utility-test.dir/strconvert.cpp.o" "CMakeFiles/utility-test.dir/stringtoenumvalueconverter.cpp.o" "CMakeFiles/utility-test.dir/stringutil.cpp.o" "CMakeFiles/utility-test.dir/template_mp.cpp.o" "CMakeFiles/utility-test.dir/textreader.cpp.o" "CMakeFiles/utility-test.dir/textwriter.cpp.o" "CMakeFiles/utility-test.dir/typetraits.cpp.o" "CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/utility-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 96%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/math/tests && /usr/bin/cmake 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"CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 92%] Built target utility-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 93%] Built target math-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/commandline-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/commandline-test.dir/cmdlinehelpmodule.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanager.cpp.o" "CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" 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../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 96%] Built target commandline-test +[ 96%] Built target mdrun-pull-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/rdf.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/sasa.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/select.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/scattering.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/trajectory.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/unionfind.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/trajectoryanalysis-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 97%] Built target trajectoryanalysis-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 97%] Built target analysisdata-test cd /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-setup-test.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -108409,7 +108198,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108423,7 +108212,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to 1979702706 +1: Setting the LD random seed to 435044287 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108445,14 +108234,11 @@ 1: 1: Writing final coordinates. 1: -1: NOTE: 17 % of the run time was spent in pair search, -1: you might want to increase nstlist (this has no effect on accuracy) -1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.280 0.140 199.7 +1: Time: 0.311 0.155 199.9 1: (ns/day) (hour/ns) -1: Performance: 3.611 6.646 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2977 ms) +1: Performance: 3.257 7.369 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (669 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108471,7 +108257,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108485,7 +108271,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -27394202 +1: Setting the LD random seed to -2017788041 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108508,10 +108294,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 3.125 1.563 200.0 +1: Time: 0.020 0.010 199.1 1: (ns/day) (hour/ns) -1: Performance: 0.324 74.077 -1: [ OK ] GmxApiTest.RunnerBasicMD (4872 ms) +1: Performance: 50.133 0.479 +1: [ OK ] GmxApiTest.RunnerBasicMD (359 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108530,7 +108316,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108548,7 +108334,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -335585835 +1: Setting the LD random seed to -1082679299 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108571,10 +108357,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.119 0.060 199.7 +1: Time: 0.020 0.010 199.2 1: (ns/day) (hour/ns) -1: Performance: 59.412 0.404 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Performance: 356.116 0.067 +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108592,10 +108378,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.133 0.067 199.5 +1: Time: 0.025 0.013 199.4 1: (ns/day) (hour/ns) -1: Performance: 53.019 0.453 -1: [ OK ] GmxApiTest.RunnerReinitialize (3426 ms) +1: Performance: 282.234 0.085 +1: [ OK ] GmxApiTest.RunnerReinitialize (313 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108614,7 +108400,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108628,7 +108414,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -335554697 +1: Setting the LD random seed to -814760337 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108651,14 +108437,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.497 0.749 199.9 +1: Time: 1.904 0.952 200.0 1: (ns/day) (hour/ns) -1: Performance: 0.676 35.505 +1: Performance: 0.532 45.129 1: trr version: GMX_trn_file (double precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Changing nstlist from 10 to 25, rlist from 1.062 to 1.197 1: @@ -108693,11 +108479,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 1.171 0.586 200.0 +1: Time: 0.023 0.011 199.6 1: (ns/day) (hour/ns) -1: Performance: 0.864 27.771 +1: Performance: 44.146 0.544 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (4245 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (1228 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -108718,7 +108504,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 1: @@ -108732,7 +108518,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -427836166 +1: Setting the LD random seed to -1013790979 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108755,10 +108541,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.248 0.124 199.7 +1: Time: 0.020 0.010 198.8 1: (ns/day) (hour/ns) -1: Performance: 6.795 3.532 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Performance: 84.056 0.286 +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.062 to 1 @@ -108776,10 +108562,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.101 0.051 199.1 +1: Time: 0.014 0.007 198.9 1: (ns/day) (hour/ns) -1: Performance: 6.631 3.619 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2153 ms) +1: Performance: 47.830 0.502 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (335 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -108798,7 +108584,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -2398491 +1: Setting the LD random seed to 1778215609 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -108817,17 +108603,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (1440 ms) +1: [ OK ] GmxApiTest.SystemConstruction (538 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (19118 ms total) +1: [----------] 9 tests from GmxApiTest (3444 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (19397 ms total) +1: [==========] 9 tests from 1 test suite ran. (3480 ms total) 1: [ PASSED ] 9 tests. - 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 19.59 sec + 1/87 Test #1: GmxapiExternalInterfaceTests .............. Passed 3.50 sec test 2 Start 2: GmxapiInternalInterfaceTests @@ -108855,7 +108641,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -1076146947 +2: Setting the LD random seed to -2106449929 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -108874,7 +108660,7 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (2336 ms) +2: [ OK ] GmxApiTest.BuildApiWorkflowImpl (263 ms) 2: [ RUN ] GmxApiTest.CreateApiWorkflow 2: Generating 1-4 interactions: fudge = 0.5 2: @@ -108893,7 +108679,7 @@ 2: 2: 2: There were 2 NOTEs -2: Setting the LD random seed to -214729665 +2: Setting the LD random seed to -20976193 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: @@ -108912,13 +108698,13 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.CreateApiWorkflow (2073 ms) -2: [----------] 2 tests from GmxApiTest (4410 ms total) +2: [ OK ] GmxApiTest.CreateApiWorkflow (351 ms) +2: [----------] 2 tests from GmxApiTest (614 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 2 tests from 1 test suite ran. (4689 ms total) +2: [==========] 2 tests from 1 test suite ran. (635 ms total) 2: [ PASSED ] 2 tests. - 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 4.83 sec + 2/87 Test #2: GmxapiInternalInterfaceTests .............. Passed 0.65 sec test 3 Start 3: NbLibListedForcesTests @@ -108943,8 +108729,8 @@ 3: [ RUN ] NBlibTest.EndToEndListedComparison 3: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 3: [ RUN ] NBlibTest.shiftForcesAreCorrect -3: [ OK ] NBlibTest.shiftForcesAreCorrect (40 ms) -3: [----------] 8 tests from NBlibTest (41 ms total) +3: [ OK ] NBlibTest.shiftForcesAreCorrect (14 ms) +3: [----------] 8 tests from NBlibTest (14 ms total) 3: 3: [----------] 1 test from Kernels 3: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -109001,8 +108787,8 @@ 3: 3: [----------] 1 test from LinearChainDataFixture 3: [ RUN ] LinearChainDataFixture.Multithreading -3: [ OK ] LinearChainDataFixture.Multithreading (57 ms) -3: [----------] 1 test from LinearChainDataFixture (57 ms total) +3: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +3: [----------] 1 test from LinearChainDataFixture (0 ms total) 3: 3: [----------] 2 tests from ListedShims 3: [ RUN ] ListedShims.ParameterConversion @@ -109082,9 +108868,9 @@ 3: [----------] 1 test from ListedTransformations (0 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 44 tests from 22 test suites ran. (103 ms total) +3: [==========] 44 tests from 22 test suites ran. (17 ms total) 3: [ PASSED ] 44 tests. - 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.17 sec + 3/87 Test #3: NbLibListedForcesTests .................... Passed 0.03 sec test 4 Start 4: NbLibSamplesTestArgon @@ -109095,7 +108881,7 @@ 4: final forces on particle 0: x -0.412988 y -1.098243 z -0.113189 4: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 4: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.06 sec + 4/87 Test #4: NbLibSamplesTestArgon ..................... Passed 0.01 sec test 5 Start 5: NbLibSamplesTestMethaneWater @@ -109104,7 +108890,7 @@ 5: Test timeout computed to be: 1500 5: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 5: final position of particle 9: x 77.358372 y 5.325207 z -80.600064 - 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.18 sec + 5/87 Test #5: NbLibSamplesTestMethaneWater .............. Passed 0.01 sec test 6 Start 6: NbLibUtilTests @@ -109157,7 +108943,7 @@ 6: [----------] Global test environment tear-down 6: [==========] 16 tests from 2 test suites ran. (0 ms total) 6: [ PASSED ] 16 tests. - 6/87 Test #6: NbLibUtilTests ............................ Passed 0.08 sec + 6/87 Test #6: NbLibUtilTests ............................ Passed 0.01 sec test 7 Start 7: NbLibSetupTests @@ -109251,7 +109037,7 @@ 7: [ OK ] NBlibTest.TopologyInvalidParticleInInteractionThrows (0 ms) 7: [ RUN ] NBlibTest.toGmxExclusionBlockWorks 7: [ OK ] NBlibTest.toGmxExclusionBlockWorks (0 ms) -7: [----------] 41 tests from NBlibTest (2 ms total) +7: [----------] 41 tests from NBlibTest (1 ms total) 7: 7: [----------] 15 tests from NbnxmSetupTest 7: [ RUN ] NbnxmSetupTest.findNumEnergyGroups @@ -109294,7 +109080,7 @@ 7: [----------] Global test environment tear-down 7: [==========] 57 tests from 3 test suites ran. (2 ms total) 7: [ PASSED ] 57 tests. - 7/87 Test #7: NbLibSetupTests ........................... Passed 0.34 sec + 7/87 Test #7: NbLibSetupTests ........................... Passed 0.03 sec test 8 Start 8: NbLibTprTests @@ -109337,7 +109123,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.SimDBTprIsCreated (92 ms) +8: [ OK ] TprReaderTest.SimDBTprIsCreated (4 ms) 8: [ RUN ] TprReaderTest.Spc2Reads 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -109381,7 +109167,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.Spc2Reads (28 ms) +8: [ OK ] TprReaderTest.Spc2Reads (3 ms) 8: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -109415,7 +109201,7 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (44 ms) +8: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (3 ms) 8: [ RUN ] TprReaderTest.FCfromTprDataWorks 8: 8: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -109449,13 +109235,13 @@ 8: Note that mdrun will redetermine rlist based on the actual pair-list setup 8: 8: This run will generate roughly 0 Mb of data -8: [ OK ] TprReaderTest.FCfromTprDataWorks (43 ms) -8: [----------] 4 tests from TprReaderTest (208 ms total) +8: [ OK ] TprReaderTest.FCfromTprDataWorks (3 ms) +8: [----------] 4 tests from TprReaderTest (15 ms total) 8: 8: [----------] Global test environment tear-down -8: [==========] 4 tests from 1 test suite ran. (473 ms total) +8: [==========] 4 tests from 1 test suite ran. (33 ms total) 8: [ PASSED ] 4 tests. - 8/87 Test #8: NbLibTprTests ............................. Passed 0.56 sec + 8/87 Test #8: NbLibTprTests ............................. Passed 0.04 sec test 9 Start 9: NbLibIntegrationTests @@ -109466,13 +109252,13 @@ 9: [----------] Global test environment set-up. 9: [----------] 20 tests from NBlibTest 9: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (8 ms) +9: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 9: [ RUN ] NBlibTest.ArgonVirialsAreCorrect -9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (1 ms) +9: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 9: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (5 ms) +9: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 9: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ExpectedNumberOfForces @@ -109480,9 +109266,9 @@ 9: [ RUN ] NBlibTest.CanIntegrateSystem 9: [ OK ] NBlibTest.CanIntegrateSystem (0 ms) 9: [ RUN ] NBlibTest.UpdateChangesForces -9: [ OK ] NBlibTest.UpdateChangesForces (9 ms) +9: [ OK ] NBlibTest.UpdateChangesForces (0 ms) 9: [ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect -9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (1 ms) +9: [ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect 9: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 9: [ RUN ] NBlibTest.CanConstructSimulationState @@ -109505,12 +109291,12 @@ 9: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 9: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 9: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -9: [----------] 20 tests from NBlibTest (29 ms total) +9: [----------] 20 tests from NBlibTest (4 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 20 tests from 1 test suite ran. (30 ms total) +9: [==========] 20 tests from 1 test suite ran. (4 ms total) 9: [ PASSED ] 20 tests. - 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.11 sec + 9/87 Test #9: NbLibIntegrationTests ..................... Passed 0.01 sec test 10 Start 10: NbLibIntegratorTests @@ -109527,7 +109313,7 @@ 10: [----------] Global test environment tear-down 10: [==========] 1 test from 1 test suite ran. (0 ms total) 10: [ PASSED ] 1 test. -10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.09 sec +10/87 Test #10: NbLibIntegratorTests ...................... Passed 0.01 sec test 11 Start 11: TestUtilsUnitTests @@ -109538,7 +109324,7 @@ 11: [----------] Global test environment set-up. 11: [----------] 10 tests from InteractiveTestHelperTest 11: [ RUN ] InteractiveTestHelperTest.ChecksSimpleSession -11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (8 ms) +11: [ OK ] InteractiveTestHelperTest.ChecksSimpleSession (167 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline 11: [ OK ] InteractiveTestHelperTest.ChecksSessionWithoutLastNewline (0 ms) 11: [ RUN ] InteractiveTestHelperTest.ChecksSessionWithMissingOutput @@ -109550,14 +109336,14 @@ 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingOutput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingFinalOutput -11: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (2 ms) +11: [ OK ] InteractiveTestHelperTest.DetectsMissingFinalOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput 11: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 11: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 11: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -11: [----------] 10 tests from InteractiveTestHelperTest (14 ms total) +11: [----------] 10 tests from InteractiveTestHelperTest (169 ms total) 11: 11: [----------] 34 tests from ReferenceDataTest 11: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -109603,9 +109389,9 @@ 11: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 11: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace -11: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (16 ms) +11: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmptyStrings -11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (1 ms) +11: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 11: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices @@ -109619,16 +109405,16 @@ 11: [ RUN ] ReferenceDataTest.HandlesReadingValues 11: [ OK ] ReferenceDataTest.HandlesReadingValues (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (9 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithoutChanges (64 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (1 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (1 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (8 ms) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 11: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries -11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (1 ms) -11: [----------] 34 tests from ReferenceDataTest (47 ms total) +11: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) +11: [----------] 34 tests from ReferenceDataTest (69 ms total) 11: 11: [----------] 7 tests from FloatingPointDifferenceTest 11: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -109660,19 +109446,19 @@ 11: 11: [----------] 4 tests from XvgTests 11: [ RUN ] XvgTests.CreateFile -11: [ OK ] XvgTests.CreateFile (5 ms) +11: [ OK ] XvgTests.CreateFile (0 ms) 11: [ RUN ] XvgTests.CheckMissing 11: [ OK ] XvgTests.CheckMissing (0 ms) 11: [ RUN ] XvgTests.CheckExtra 11: [ OK ] XvgTests.CheckExtra (0 ms) 11: [ RUN ] XvgTests.ReadIncorrect 11: [ OK ] XvgTests.ReadIncorrect (0 ms) -11: [----------] 4 tests from XvgTests (6 ms total) +11: [----------] 4 tests from XvgTests (0 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 59 tests from 5 test suites ran. (67 ms total) +11: [==========] 59 tests from 5 test suites ran. (239 ms total) 11: [ PASSED ] 59 tests. -11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.15 sec +11/87 Test #11: TestUtilsUnitTests ........................ Passed 0.25 sec test 12 Start 12: TestUtilsMpiUnitTests @@ -109683,13 +109469,13 @@ 12: [----------] Global test environment set-up. 12: [----------] 1 test from MpiSelfTest 12: [ RUN ] MpiSelfTest.Runs -12: [ OK ] MpiSelfTest.Runs (19 ms) -12: [----------] 1 test from MpiSelfTest (19 ms total) +12: [ OK ] MpiSelfTest.Runs (0 ms) +12: [----------] 1 test from MpiSelfTest (0 ms total) 12: 12: [----------] Global test environment tear-down -12: [==========] 1 test from 1 test suite ran. (20 ms total) +12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.05 sec +12/87 Test #12: TestUtilsMpiUnitTests ..................... Passed 0.01 sec test 13 Start 13: UtilityUnitTests @@ -109756,25 +109542,25 @@ 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment 13: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment -13: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (8 ms) +13: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/4.Move 13: [ OK ] AllocatorTest/4.Move (0 ms) 13: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) -13: [----------] 5 tests from AllocatorTest/4 (9 ms total) +13: [----------] 5 tests from AllocatorTest/4 (0 ms total) 13: 13: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 13: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment 13: [ OK ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment -13: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (1 ms) +13: [ OK ] AllocatorTest/5.VectorAllocatesAndResizesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment 13: [ OK ] AllocatorTest/5.VectorAllocatesAndReservesWithAlignment (0 ms) 13: [ RUN ] AllocatorTest/5.Move 13: [ OK ] AllocatorTest/5.Move (0 ms) 13: [ RUN ] AllocatorTest/5.StatelessAllocatorUsesNoMemory 13: [ OK ] AllocatorTest/5.StatelessAllocatorUsesNoMemory (0 ms) -13: [----------] 5 tests from AllocatorTest/5 (1 ms total) +13: [----------] 5 tests from AllocatorTest/5 (0 ms total) 13: 13: [----------] 1 test from AllocatorUntypedTest 13: [ RUN ] AllocatorUntypedTest.Comparison @@ -110005,7 +109791,7 @@ 13: [ OK ] ArrayRefTest/9.ConstructFromNonConstVectorWorks (0 ms) 13: [ RUN ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks 13: [ OK ] ArrayRefTest/9.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) -13: [----------] 9 tests from ArrayRefTest/9 (8 ms total) +13: [----------] 9 tests from ArrayRefTest/9 (0 ms total) 13: 13: [----------] 9 tests from ArrayRefTest/10, where TypeParam = gmx::ArrayRef 13: [ RUN ] ArrayRefTest/10.MakeWithAssignmentWorks @@ -110322,10 +110108,10 @@ 13: [ RUN ] KeyValueTreeSerializerTest.SimpleObject 13: [ OK ] KeyValueTreeSerializerTest.SimpleObject (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithArrays -13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (8 ms) +13: [ OK ] KeyValueTreeSerializerTest.ObjectWithArrays (0 ms) 13: [ RUN ] KeyValueTreeSerializerTest.ObjectWithObjects 13: [ OK ] KeyValueTreeSerializerTest.ObjectWithObjects (0 ms) -13: [----------] 4 tests from KeyValueTreeSerializerTest (10 ms total) +13: [----------] 4 tests from KeyValueTreeSerializerTest (0 ms total) 13: 13: [----------] 7 tests from TreeValueTransformTest 13: [ RUN ] TreeValueTransformTest.SimpleTransforms @@ -110342,7 +110128,7 @@ 13: [ OK ] TreeValueTransformTest.ScopedTransformRules (0 ms) 13: [ RUN ] TreeValueTransformTest.CanAssignUserMultiValue 13: [ OK ] TreeValueTransformTest.CanAssignUserMultiValue (0 ms) -13: [----------] 7 tests from TreeValueTransformTest (1 ms total) +13: [----------] 7 tests from TreeValueTransformTest (0 ms total) 13: 13: [----------] 1 test from TreeValueTransformErrorTest 13: [ RUN ] TreeValueTransformErrorTest.ConversionError @@ -110376,7 +110162,7 @@ 13: [ RUN ] LoggerTest.LogsToStream 13: [ OK ] LoggerTest.LogsToStream (0 ms) 13: [ RUN ] LoggerTest.LogsToFile -13: [ OK ] LoggerTest.LogsToFile (9 ms) +13: [ OK ] LoggerTest.LogsToFile (191 ms) 13: [ RUN ] LoggerTest.LevelFilteringWorks 13: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 13: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -110385,7 +110171,7 @@ 13: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 13: [ RUN ] LoggerTest.LogsToStreamAndFile 13: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -13: [----------] 7 tests from LoggerTest (11 ms total) +13: [----------] 7 tests from LoggerTest (192 ms total) 13: 13: [----------] 7 tests from MessageStringCollectorTest 13: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -110542,7 +110328,7 @@ 13: [ OK ] TextLineWrapperTest.HandlesContinuationCharacter (0 ms) 13: [ RUN ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace 13: [ OK ] TextLineWrapperTest.WrapsCorrectlyWithExtraWhitespace (0 ms) -13: [----------] 10 tests from TextLineWrapperTest (8 ms total) +13: [----------] 10 tests from TextLineWrapperTest (0 ms total) 13: 13: [----------] 3 tests from TemplateMPTest 13: [ RUN ] TemplateMPTest.DispatchTemplatedFunctionEnum @@ -110685,12 +110471,12 @@ 13: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 400 tests from 62 test suites ran. (60 ms total) +13: [==========] 400 tests from 62 test suites ran. (197 ms total) 13: [ PASSED ] 400 tests. 13: 13: YOU HAVE 1 DISABLED TEST 13: -13/87 Test #13: UtilityUnitTests .......................... Passed 0.19 sec +13/87 Test #13: UtilityUnitTests .......................... Passed 0.21 sec test 14 Start 14: UtilityMpiUnitTests @@ -110701,15 +110487,15 @@ 14: [----------] Global test environment set-up. 14: [----------] 2 tests from PhysicalNodeCommunicatorTest 14: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (40 ms) +14: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 14: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (12 ms) -14: [----------] 2 tests from PhysicalNodeCommunicatorTest (52 ms total) +14: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) +14: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 14: 14: [----------] Global test environment tear-down -14: [==========] 2 tests from 1 test suite ran. (53 ms total) +14: [==========] 2 tests from 1 test suite ran. (0 ms total) 14: [ PASSED ] 2 tests. -14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.11 sec +14/87 Test #14: UtilityMpiUnitTests ....................... Passed 0.01 sec test 15 Start 15: GmxlibTests @@ -110720,11 +110506,11 @@ 15: [----------] Global test environment set-up. 15: [----------] 72 tests from NBInteraction/NonbondedFepTest 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/0 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (7 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/0 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (2 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/4 @@ -110744,11 +110530,11 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/11 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/11 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/12 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (9 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/12 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/13 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/13 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/14 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (3 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/14 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/15 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/15 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/16 @@ -110768,7 +110554,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/23 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/23 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/24 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (2 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/24 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/25 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/25 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/26 @@ -110792,11 +110578,11 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/35 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/35 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/36 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (4 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/36 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/37 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/37 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (7 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 @@ -110820,7 +110606,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/49 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/49 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/50 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (1 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/50 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/51 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/51 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/52 @@ -110840,7 +110626,7 @@ 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/59 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/59 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/60 -15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (5 ms) +15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/60 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/61 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/61 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/62 @@ -110863,7 +110649,7 @@ 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 15: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 15: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -15: [----------] 72 tests from NBInteraction/NonbondedFepTest (62 ms total) +15: [----------] 72 tests from NBInteraction/NonbondedFepTest (6 ms total) 15: 15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 @@ -110871,19 +110657,19 @@ 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 -15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (8 ms) +15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 15: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 15: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (9 ms total) +15: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 78 tests from 2 test suites ran. (72 ms total) +15: [==========] 78 tests from 2 test suites ran. (6 ms total) 15: [ PASSED ] 78 tests. -15/87 Test #15: GmxlibTests ............................... Passed 0.18 sec +15/87 Test #15: GmxlibTests ............................... Passed 0.26 sec test 16 Start 16: MdlibUnitTest @@ -110928,10 +110714,10 @@ 16: 16: [----------] 2 tests from PrEbinTest 16: [ RUN ] PrEbinTest.HandlesAverages -16: [ OK ] PrEbinTest.HandlesAverages (5 ms) +16: [ OK ] PrEbinTest.HandlesAverages (15 ms) 16: [ RUN ] PrEbinTest.HandlesEmptyAverages 16: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -16: [----------] 2 tests from PrEbinTest (5 ms total) +16: [----------] 2 tests from PrEbinTest (15 ms total) 16: 16: [----------] 3 tests from EnergyDriftTracker 16: [ RUN ] EnergyDriftTracker.emptyWorks @@ -111018,7 +110804,7 @@ 16: 16: [----------] 14 tests from WithParameters/ConstraintsTest 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (9 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 @@ -111040,47 +110826,47 @@ 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (4 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (35 ms) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (5 ms) 16: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (29 ms) -16: [----------] 14 tests from WithParameters/ConstraintsTest (101 ms total) +16: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +16: [----------] 14 tests from WithParameters/ConstraintsTest (12 ms total) 16: 16: [----------] 11 tests from WithParameters/EnergyOutputTest 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (3 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (2 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (10 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as double precision energy file 16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (4 ms) +16: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as double precision energy file -16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (22 ms) +16: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (10 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (6 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (10 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (2 ms) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 16: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 16: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as double precision energy file -16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (11 ms) -16: [----------] 11 tests from WithParameters/EnergyOutputTest (98 ms total) +16: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (1 ms) +16: [----------] 11 tests from WithParameters/EnergyOutputTest (16 ms total) 16: 16: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 16: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -111211,7 +110997,7 @@ 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/21 (0 ms) 16: [ RUN ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 16: [ OK ] WithParameters/FreeEnergyParameterTest.CorrectLambdas/22 (0 ms) -16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (4 ms total) +16: [----------] 23 tests from WithParameters/FreeEnergyParameterTest (0 ms total) 16: 16: [----------] 16 tests from WithParameters/LeapFrogTest 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/0 @@ -111225,9 +111011,9 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (15 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -111235,18 +111021,18 @@ 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (6 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (6 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (2 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (10 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (10 ms) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 16: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (1 ms) -16: [----------] 16 tests from WithParameters/LeapFrogTest (79 ms total) +16: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) +16: [----------] 16 tests from WithParameters/LeapFrogTest (10 ms total) 16: 16: [----------] 140 tests from Cubic/ParrRahmTest 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -111254,7 +111040,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 -16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (4 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 16: [ OK ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_1e_07 @@ -111392,7 +111178,7 @@ 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 -16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (8 ms) +16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv_0 @@ -111529,7 +111315,7 @@ 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 16: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 16: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Cubic/ParrRahmTest (38 ms total) +16: [----------] 140 tests from Cubic/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from Rectilinear/ParrRahmTest 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -111627,7 +111413,7 @@ 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 -16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (8 ms) +16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__100 @@ -111812,7 +111598,7 @@ 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 16: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 16: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Rectilinear/ParrRahmTest (42 ms total) +16: [----------] 140 tests from Rectilinear/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -111882,7 +111668,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (8 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_2_5_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv__100 @@ -111984,7 +111770,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rds_box_10000_boxv_100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (8 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 @@ -112056,7 +111842,7 @@ 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__100 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 -16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (4 ms) +16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_general_shape_rds_box_10000_boxv_0 @@ -112095,7 +111881,7 @@ 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 16: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (32 ms total) +16: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -112243,7 +112029,7 @@ 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 -16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (8 ms) +16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_1e_07 @@ -112378,7 +112164,7 @@ 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 16: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 16: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (34 ms total) +16: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from TruncOct/ParrRahmTest 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -112388,7 +112174,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (8 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv_1 @@ -112450,7 +112236,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 -16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (8 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_2_5_boxv_100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 16: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__100 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv__1 @@ -112612,7 +112398,7 @@ 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 -16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (4 ms) +16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_0 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_general_shape_to_box_2_5_boxv_1 @@ -112661,7 +112447,7 @@ 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 16: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 16: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from TruncOct/ParrRahmTest (42 ms total) +16: [----------] 140 tests from TruncOct/ParrRahmTest (6 ms total) 16: 16: [----------] 140 tests from Other/ParrRahmTest 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -112697,7 +112483,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (8 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 @@ -112753,7 +112539,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (8 ms) +16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 16: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 @@ -112843,7 +112629,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (8 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv_100 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_other_box_10000_boxv__100 @@ -112909,7 +112695,7 @@ 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv__1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 -16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (4 ms) +16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_0 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1e_07 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_10000_boxv_1 @@ -112944,7 +112730,7 @@ 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 16: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 16: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -16: [----------] 140 tests from Other/ParrRahmTest (42 ms total) +16: [----------] 140 tests from Other/ParrRahmTest (6 ms total) 16: 16: [----------] 13 tests from WithParameters/SettleTest 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -112964,21 +112750,21 @@ 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (9 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (5 ms) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 16: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (1 ms) -16: [----------] 13 tests from WithParameters/SettleTest (22 ms total) +16: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) +16: [----------] 13 tests from WithParameters/SettleTest (4 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 999 tests from 25 test suites ran. (548 ms total) +16: [==========] 999 tests from 25 test suites ran. (99 ms total) 16: [ PASSED ] 999 tests. -16/87 Test #16: MdlibUnitTest ............................. Passed 1.29 sec +16/87 Test #16: MdlibUnitTest ............................. Passed 0.19 sec test 17 Start 17: AwhTest @@ -112998,35 +112784,35 @@ 17: 17: [----------] 1 test from BiasTest 17: [ RUN ] BiasTest.DetectsCovering -17: [ OK ] BiasTest.DetectsCovering (5 ms) -17: [----------] 1 test from BiasTest (5 ms total) +17: [ OK ] BiasTest.DetectsCovering (0 ms) +17: [----------] 1 test from BiasTest (0 ms total) 17: 17: [----------] 1 test from biasGridTest 17: [ RUN ] biasGridTest.neighborhood -17: [ OK ] biasGridTest.neighborhood (1 ms) -17: [----------] 1 test from biasGridTest (1 ms total) +17: [ OK ] biasGridTest.neighborhood (0 ms) +17: [----------] 1 test from biasGridTest (0 ms total) 17: 17: [----------] 2 tests from BiasSharingTest 17: [ RUN ] BiasSharingTest.SharingWorks -17: [ OK ] BiasSharingTest.SharingWorks (80 ms) +17: [ OK ] BiasSharingTest.SharingWorks (0 ms) 17: [ RUN ] BiasSharingTest.SharingScalingByMetricWorks -17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (100 ms) -17: [----------] 2 tests from BiasSharingTest (181 ms total) +17: [ OK ] BiasSharingTest.SharingScalingByMetricWorks (2 ms) +17: [----------] 2 tests from BiasSharingTest (2 ms total) 17: 17: [----------] 2 tests from BiasFepLambdaStateTest 17: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (8 ms) +17: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 17: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy -17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (11 ms) -17: [----------] 2 tests from BiasFepLambdaStateTest (20 ms total) +17: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) +17: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 17: 17: [----------] 8 tests from WithParameters/BiasTest 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (1 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/1 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (1 ms) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/2 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 @@ -113036,15 +112822,15 @@ 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 17: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 -17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (1 ms) -17: [----------] 8 tests from WithParameters/BiasTest (14 ms total) +17: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) +17: [----------] 8 tests from WithParameters/BiasTest (2 ms total) 17: 17: [----------] 2 tests from WithParameters/BiasStateTest 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 -17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (1 ms) +17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 17: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 17: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -17: [----------] 2 tests from WithParameters/BiasStateTest (1 ms total) +17: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 17: 17: [----------] 1 test from WithParameters/UserInputTest 17: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 @@ -113053,28 +112839,28 @@ 17: 17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (17 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (18 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (17 ms) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 17: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (26 ms) -17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (91 ms total) +17: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) +17: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 17: 17: [----------] 3 tests from WithParameters/FrictionMetricTest 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 17: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (97 ms) -17: [----------] 3 tests from WithParameters/FrictionMetricTest (102 ms total) +17: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (11 ms) +17: [----------] 3 tests from WithParameters/FrictionMetricTest (12 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 27 tests from 10 test suites ran. (419 ms total) +17: [==========] 27 tests from 10 test suites ran. (39 ms total) 17: [ PASSED ] 27 tests. -17/87 Test #17: AwhTest ................................... Passed 0.52 sec +17/87 Test #17: AwhTest ................................... Passed 0.05 sec test 18 Start 18: DensityFittingAppliedForcesUnitTest @@ -113088,7 +112874,7 @@ 18: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 18: [ RUN ] DensityFittingTest.SingleAtom 18: [ OK ] DensityFittingTest.SingleAtom (0 ms) -18: [----------] 2 tests from DensityFittingTest (1 ms total) +18: [----------] 2 tests from DensityFittingTest (0 ms total) 18: 18: [----------] 7 tests from DensityFittingAmplitudeLookupTest 18: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -113129,12 +112915,12 @@ 18: [ OK ] DensityFittingOptionsTest.KvtToInternal (0 ms) 18: [ RUN ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent 18: [ OK ] DensityFittingOptionsTest.RoundTripForInternalsIsIdempotent (0 ms) -18: [----------] 8 tests from DensityFittingOptionsTest (1 ms total) +18: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 18 tests from 4 test suites ran. (3 ms total) +18: [==========] 18 tests from 4 test suites ran. (1 ms total) 18: [ PASSED ] 18 tests. -18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.11 sec +18/87 Test #18: DensityFittingAppliedForcesUnitTest ....... Passed 0.01 sec test 19 Start 19: QMMMAppliedForcesUnitTest @@ -113150,7 +112936,7 @@ 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBENoLink (0 ms) 19: [ RUN ] QMMMInputGeneratorTest.TwoWatersPBEWithLink 19: [ OK ] QMMMInputGeneratorTest.TwoWatersPBEWithLink (0 ms) -19: [----------] 3 tests from QMMMInputGeneratorTest (1 ms total) +19: [----------] 3 tests from QMMMInputGeneratorTest (0 ms total) 19: 19: [----------] 7 tests from QMMMTopologyPreprocessorTest 19: [ RUN ] QMMMTopologyPreprocessorTest.CanConstruct @@ -113179,7 +112965,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -537936225 +19: Setting the LD random seed to -42995761 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -113190,7 +112976,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (40 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -113215,7 +113001,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -70060045 +19: Setting the LD random seed to -172246017 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -113226,7 +113012,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (55 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -113251,7 +113037,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -336863330 +19: Setting the LD random seed to -704660227 19: 19: Generated 10 of the 10 non-bonded parameter combinations 19: @@ -113262,7 +113048,7 @@ 19: There are: 4 Water residues 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (51 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (3 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -113287,7 +113073,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -336102477 +19: Setting the LD random seed to 2146153973 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -113307,7 +113093,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (141 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (10 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -113343,7 +113129,7 @@ 19: There were 5 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -7342657 +19: Setting the LD random seed to 2142713805 19: 19: Generated 2145 of the 2145 non-bonded parameter combinations 19: @@ -113365,7 +113151,7 @@ 19: Note that mdrun will redetermine rlist based on the actual pair-list setup 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (172 ms) +19: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (9 ms) 19: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 19: 19: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -113389,7 +113175,7 @@ 19: There were 3 NOTEs 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 19: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -19: Setting the LD random seed to -8202 +19: Setting the LD random seed to -65925 19: 19: Generated 3 of the 6 non-bonded parameter combinations 19: @@ -113401,8 +113187,8 @@ 19: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 19: 19: This run will generate roughly 0 Mb of data -19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (67 ms) -19: [----------] 7 tests from QMMMTopologyPreprocessorTest (528 ms total) +19: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (3 ms) +19: [----------] 7 tests from QMMMTopologyPreprocessorTest (34 ms total) 19: 19: [----------] 9 tests from QMMMOptionsTest 19: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -113416,14 +113202,14 @@ 19: [ RUN ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.CanConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup -19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (8 ms) +19: [ OK ] QMMMOptionsTest.NoQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup 19: [ OK ] QMMMOptionsTest.EmptyQMGroupConvertGroupStringToIndexGroup (0 ms) 19: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 19: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 19: [ RUN ] QMMMOptionsTest.CP2KInputProcessing 19: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) -19: [----------] 9 tests from QMMMOptionsTest (11 ms total) +19: [----------] 9 tests from QMMMOptionsTest (0 ms total) 19: 19: [----------] 1 test from QMMMForceProviderTest 19: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -113436,9 +113222,9 @@ 19: [----------] 1 test from QMMMTest (0 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 21 tests from 5 test suites ran. (541 ms total) +19: [==========] 21 tests from 5 test suites ran. (35 ms total) 19: [ PASSED ] 21 tests. -19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.65 sec +19/87 Test #19: QMMMAppliedForcesUnitTest ................. Passed 0.05 sec test 20 Start 20: ColvarsAppliedForcesUnitTest @@ -113456,7 +113242,7 @@ 20: [ RUN ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive 20: [ OK ] ColvarsOptionsTest.OutputNoDefaultValuesWhenInactive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputDefaultValuesWhenActive -20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (4 ms) +20: [ OK ] ColvarsOptionsTest.OutputDefaultValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OutputValuesWhenActive 20: [ OK ] ColvarsOptionsTest.OutputValuesWhenActive (0 ms) 20: [ RUN ] ColvarsOptionsTest.OptionSetsActive @@ -113485,7 +113271,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -252723201 +20: Setting the LD random seed to 1407968371 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113496,10 +113282,10 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (51 ms) +20: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (5 ms) 20: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 20: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -20: [----------] 6 tests from ColvarsOptionsTest (56 ms total) +20: [----------] 6 tests from ColvarsOptionsTest (5 ms total) 20: 20: [----------] 4 tests from ColvarsPreProcessorTest 20: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -113526,7 +113312,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -17465351 +20: Setting the LD random seed to 939376338 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113537,7 +113323,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (44 ms) +20: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -113562,7 +113348,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -810629714 +20: Setting the LD random seed to -1225820547 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113573,7 +113359,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (36 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms) 20: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -113598,7 +113384,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -140509203 +20: Setting the LD random seed to -830735460 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113609,7 +113395,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (46 ms) +20: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (3 ms) 20: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -113634,7 +113420,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to 2038398651 +20: Setting the LD random seed to -143663113 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113645,8 +113431,8 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (93 ms) -20: [----------] 4 tests from ColvarsPreProcessorTest (220 ms total) +20: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) +20: [----------] 4 tests from ColvarsPreProcessorTest (16 ms total) 20: 20: [----------] 5 tests from ColvarsForceProviderTest 20: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -113675,7 +113461,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -1145448514 +20: Setting the LD random seed to -1352763415 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113686,7 +113472,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.SimpleInputs (48 ms) +20: [ OK ] ColvarsForceProviderTest.SimpleInputs (4 ms) 20: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -113711,7 +113497,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -673714209 +20: Setting the LD random seed to -1146293602 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113722,7 +113508,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (33 ms) +20: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -113747,7 +113533,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -936389187 +20: Setting the LD random seed to 2122038911 20: 20: Generated 10 of the 10 non-bonded parameter combinations 20: @@ -113758,7 +113544,7 @@ 20: There are: 4 Water residues 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (175 ms) +20: [ OK ] ColvarsForceProviderTest.CalculateForces4water (13 ms) 20: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 20: 20: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -113783,7 +113569,7 @@ 20: There were 3 NOTEs 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 20: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -20: Setting the LD random seed to -1073807361 +20: Setting the LD random seed to -738205961 20: 20: Generated 2211 of the 2211 non-bonded parameter combinations 20: @@ -113803,13 +113589,13 @@ 20: Note that mdrun will redetermine rlist based on the actual pair-list setup 20: 20: This run will generate roughly 0 Mb of data -20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (188 ms) -20: [----------] 5 tests from ColvarsForceProviderTest (446 ms total) +20: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (18 ms) +20: [----------] 5 tests from ColvarsForceProviderTest (41 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 16 tests from 4 test suites ran. (724 ms total) +20: [==========] 16 tests from 4 test suites ran. (64 ms total) 20: [ PASSED ] 16 tests. -20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.84 sec +20/87 Test #20: ColvarsAppliedForcesUnitTest .............. Passed 0.08 sec test 21 Start 21: AppliedForcesUnitTest @@ -113820,17 +113606,17 @@ 21: [----------] Global test environment set-up. 21: [----------] 3 tests from ElectricFieldTest 21: [ RUN ] ElectricFieldTest.Static -21: [ OK ] ElectricFieldTest.Static (2 ms) +21: [ OK ] ElectricFieldTest.Static (0 ms) 21: [ RUN ] ElectricFieldTest.Oscillating 21: [ OK ] ElectricFieldTest.Oscillating (0 ms) 21: [ RUN ] ElectricFieldTest.Pulsed 21: [ OK ] ElectricFieldTest.Pulsed (0 ms) -21: [----------] 3 tests from ElectricFieldTest (2 ms total) +21: [----------] 3 tests from ElectricFieldTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 3 tests from 1 test suite ran. (2 ms total) +21: [==========] 3 tests from 1 test suite ran. (0 ms total) 21: [ PASSED ] 3 tests. -21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.06 sec +21/87 Test #21: AppliedForcesUnitTest ..................... Passed 0.01 sec test 22 Start 22: ListedForcesTest @@ -113888,7 +113674,7 @@ 22: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 22: [ RUN ] Bond/ListedForcesTest.Ifunc/23 22: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -22: [----------] 24 tests from Bond/ListedForcesTest (5 ms total) +22: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) 22: 22: [----------] 33 tests from Angle/ListedForcesTest 22: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -113904,7 +113690,7 @@ 22: [ RUN ] Angle/ListedForcesTest.Ifunc/5 22: [ OK ] Angle/ListedForcesTest.Ifunc/5 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/6 -22: [ OK ] Angle/ListedForcesTest.Ifunc/6 (4 ms) +22: [ OK ] Angle/ListedForcesTest.Ifunc/6 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/7 22: [ OK ] Angle/ListedForcesTest.Ifunc/7 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/8 @@ -113957,7 +113743,7 @@ 22: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 22: [ RUN ] Angle/ListedForcesTest.Ifunc/32 22: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -22: [----------] 33 tests from Angle/ListedForcesTest (16 ms total) +22: [----------] 33 tests from Angle/ListedForcesTest (3 ms total) 22: 22: [----------] 18 tests from Dihedral/ListedForcesTest 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 @@ -113996,7 +113782,7 @@ 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 22: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Dihedral/ListedForcesTest (4 ms total) +22: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) 22: 22: [----------] 12 tests from Polarize/ListedForcesTest 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -114023,7 +113809,7 @@ 22: [ OK ] Polarize/ListedForcesTest.Ifunc/10 (0 ms) 22: [ RUN ] Polarize/ListedForcesTest.Ifunc/11 22: [ OK ] Polarize/ListedForcesTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from Polarize/ListedForcesTest (10 ms total) +22: [----------] 12 tests from Polarize/ListedForcesTest (1 ms total) 22: 22: [----------] 18 tests from Restraints/ListedForcesTest 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/0 @@ -114062,7 +113848,7 @@ 22: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 22: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 22: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -22: [----------] 18 tests from Restraints/ListedForcesTest (4 ms total) +22: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) 22: 22: [----------] 3 tests from BondZeroLength/ListedForcesTest 22: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -114086,7 +113872,7 @@ 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/0 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/0 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/1 -22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (4 ms) +22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/1 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/2 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/2 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/3 @@ -114107,7 +113893,7 @@ 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 22: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 22: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (7 ms total) +22: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 22: 22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -114128,12 +113914,12 @@ 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 22: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 22: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) +22: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 132 tests from 9 test suites ran. (51 ms total) +22: [==========] 132 tests from 9 test suites ran. (14 ms total) 22: [ PASSED ] 132 tests. -22/87 Test #22: ListedForcesTest .......................... Passed 0.14 sec +22/87 Test #22: ListedForcesTest .......................... Passed 0.03 sec test 23 Start 23: NbnxmTests @@ -114187,13 +113973,13 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (37 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (33 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (37 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (51 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -114223,86 +114009,86 @@ 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (34 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (46 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (38 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (44 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (29 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (39 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (5 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (34 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) 23: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (53 ms) +23: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (5 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (16 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (4 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (32 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (17 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (16 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (17 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (18 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (23 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (19 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (23 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (14 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (26 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (14 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (14 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (26 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (19 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (17 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (9 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (22 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (3 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (17 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (13 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (26 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (5 ms) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) 23: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (22 ms) -23: [----------] 60 tests from NbnxmKernelTest (1068 ms total) +23: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (3 ms) +23: [----------] 60 tests from NbnxmKernelTest (147 ms total) 23: 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 23: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -114312,9 +114098,9 @@ 23: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 23: 23: [----------] Global test environment tear-down -23: [==========] 80 tests from 3 test suites ran. (1070 ms total) +23: [==========] 80 tests from 3 test suites ran. (147 ms total) 23: [ PASSED ] 80 tests. -23/87 Test #23: NbnxmTests ................................ Passed 1.43 sec +23/87 Test #23: NbnxmTests ................................ Passed 0.18 sec test 24 Start 24: CommandLineUnitTests @@ -114325,12 +114111,12 @@ 24: [----------] Global test environment set-up. 24: [----------] 3 tests from CommandLineHelpModuleTest 24: [ RUN ] CommandLineHelpModuleTest.PrintsGeneralHelp -24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (1 ms) +24: [ OK ] CommandLineHelpModuleTest.PrintsGeneralHelp (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 24: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 24: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) -24: [----------] 3 tests from CommandLineHelpModuleTest (3 ms total) +24: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +24: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 24: 24: [----------] 7 tests from CommandLineHelpWriterTest 24: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -114347,7 +114133,7 @@ 24: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 24: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 24: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -24: [----------] 7 tests from CommandLineHelpWriterTest (2 ms total) +24: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 24: 24: [----------] 6 tests from CommandLineModuleManagerTest 24: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -114378,7 +114164,7 @@ 24: [ RUN ] CommandLineParserTest.HandlesString 24: [ OK ] CommandLineParserTest.HandlesString (0 ms) 24: [ RUN ] CommandLineParserTest.RejectsStringWithMultipleValues -24: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (4 ms) +24: [ OK ] CommandLineParserTest.RejectsStringWithMultipleValues (0 ms) 24: [ RUN ] CommandLineParserTest.HandlesDoubleDashOptionPrefix 24: [ OK ] CommandLineParserTest.HandlesDoubleDashOptionPrefix (0 ms) 24: [ RUN ] CommandLineParserTest.HandlesOptionsStartingWithNumbers @@ -114391,7 +114177,7 @@ 24: [ OK ] CommandLineParserTest.CanAllowPositionalArguments (0 ms) 24: [ RUN ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions 24: [ OK ] CommandLineParserTest.CannotHavePositionalArgumentsAfterOptions (0 ms) -24: [----------] 13 tests from CommandLineParserTest (5 ms total) +24: [----------] 13 tests from CommandLineParserTest (0 ms total) 24: 24: [----------] 6 tests from CommandLineProgramContextTest 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryWithAbsolutePath @@ -114403,10 +114189,10 @@ 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink -24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (6 ms) +24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 24: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 24: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -24: [----------] 6 tests from CommandLineProgramContextTest (7 ms total) +24: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 24: 24: [----------] 3 tests from OutputNamesTest 24: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -114453,22 +114239,22 @@ 24: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 24: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 24: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -24: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (8 ms) +24: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 24: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 24: Value is /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 24: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 24: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (189 ms) +24: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 24: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 24: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -24: [----------] 22 tests from ParseCommonArgsTest (200 ms total) +24: [----------] 22 tests from ParseCommonArgsTest (2 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 60 tests from 7 test suites ran. (220 ms total) +24: [==========] 60 tests from 7 test suites ran. (6 ms total) 24: [ PASSED ] 60 tests. -24/87 Test #24: CommandLineUnitTests ...................... Passed 0.30 sec +24/87 Test #24: CommandLineUnitTests ...................... Passed 0.02 sec test 25 Start 25: DomDecTests @@ -114504,7 +114290,7 @@ 25: [----------] Global test environment tear-down 25: [==========] 9 tests from 2 test suites ran. (0 ms total) 25: [ PASSED ] 9 tests. -25/87 Test #25: DomDecTests ............................... Passed 0.06 sec +25/87 Test #25: DomDecTests ............................... Passed 0.01 sec test 26 Start 26: DomDecMpiTests @@ -114515,19 +114301,19 @@ 26: [----------] Global test environment set-up. 26: [----------] 4 tests from HaloExchangeTest 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (43 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses -26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (47 ms) +26: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (43 ms) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 26: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (60 ms) -26: [----------] 4 tests from HaloExchangeTest (195 ms total) +26: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +26: [----------] 4 tests from HaloExchangeTest (1 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 4 tests from 1 test suite ran. (195 ms total) +26: [==========] 4 tests from 1 test suite ran. (1 ms total) 26: [ PASSED ] 4 tests. -26/87 Test #26: DomDecMpiTests ............................ Passed 0.53 sec +26/87 Test #26: DomDecMpiTests ............................ Passed 0.04 sec test 27 Start 27: EwaldUnitTests @@ -114553,7 +114339,7 @@ 27: 27: [----------] 108 tests from Pme_SplineAndSpreadTest 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (71 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread @@ -114565,17 +114351,17 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (10 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread @@ -114583,17 +114369,17 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (10 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (14 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread @@ -114601,69 +114387,69 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (8 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (12 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (12 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (13 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (13 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (21 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (17 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (14 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (8 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline @@ -114673,13 +114459,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (14 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (6 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (8 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -114689,13 +114475,13 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (2 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (10 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread @@ -114703,72 +114489,72 @@ 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (11 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (8 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (8 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (5 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (3 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (12 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (9 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (4 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (13 ms) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 27: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (10 ms) -27: [----------] 108 tests from Pme_SplineAndSpreadTest (676 ms total) +27: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +27: [----------] 108 tests from Pme_SplineAndSpreadTest (86 ms total) 27: 27: [----------] 64 tests from Pme_SolveTest 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -114784,9 +114570,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -114800,9 +114586,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -114816,7 +114602,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114834,7 +114620,7 @@ 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -114848,7 +114634,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114866,7 +114652,7 @@ 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (13 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -114912,7 +114698,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -114928,9 +114714,9 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -114962,7 +114748,7 @@ 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (13 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115008,7 +114794,7 @@ 27: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115027,7 +114813,7 @@ 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from Pme_SolveTest (65 ms total) +27: [----------] 64 tests from Pme_SolveTest (12 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115109,7 +114895,7 @@ 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy -27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (13 ms) +27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115158,7 +114944,7 @@ 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (20 ms total) +27: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (4 ms total) 27: 27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -115166,7 +114952,7 @@ 27: Test is being skipped because: 27: CPU PME solve does not implement XYZ grid ordering 27: -27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (8 ms) +27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115174,7 +114960,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -115192,7 +114978,7 @@ 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (2 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115238,7 +115024,7 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (1 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -115254,9 +115040,9 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (13 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115286,10 +115072,10 @@ 27: 27: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (9 ms) +27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 27: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (46 ms total) +27: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) 27: 27: [----------] 64 tests from PmeDiffEps_SolveTest 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115321,9 +115107,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (2 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115385,9 +115171,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (12 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115433,7 +115219,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115449,9 +115235,9 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115483,7 +115269,7 @@ 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (13 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 27: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 27: Test is being skipped because: @@ -115529,7 +115315,7 @@ 27: 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -115548,7 +115334,7 @@ 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 27: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 27: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -27: [----------] 64 tests from PmeDiffEps_SolveTest (53 ms total) +27: [----------] 64 tests from PmeDiffEps_SolveTest (10 ms total) 27: 27: [----------] 72 tests from Pme_GatherTest 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -115580,7 +115366,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (12 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms @@ -115600,7 +115386,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms @@ -115620,7 +115406,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (8 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -115640,7 +115426,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (1 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms @@ -115684,7 +115470,7 @@ 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom -27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (12 ms) +27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms @@ -115695,7 +115481,7 @@ 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 27: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 27: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -27: [----------] 72 tests from Pme_GatherTest (58 ms total) +27: [----------] 72 tests from Pme_GatherTest (12 ms total) 27: 27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -115705,64 +115491,64 @@ 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (14 ms) +27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (2 ms) 27: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 27: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (15 ms total) +27: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (2 ms total) 27: 27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (10 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (10 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (14 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (13 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (10 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (14 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (23 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (5 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (13 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (14 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (12 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (11 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (15 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (1 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (14 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (14 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (2 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (11 ms) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (3 ms) 27: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (13 ms) -27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (349 ms total) +27: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) +27: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (71 ms total) 27: 27: [----------] Global test environment tear-down -27: [==========] 407 tests from 9 test suites ran. (1285 ms total) +27: [==========] 407 tests from 9 test suites ran. (207 ms total) 27: [ PASSED ] 311 tests. 27: [ SKIPPED ] 96 tests, listed below: 27: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -115861,7 +115647,7 @@ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 27: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -27/87 Test #27: EwaldUnitTests ............................ Passed 1.66 sec +27/87 Test #27: EwaldUnitTests ............................ Passed 0.25 sec test 28 Start 28: FFTUnitTests @@ -115872,50 +115658,50 @@ 28: [----------] Global test environment set-up. 28: [----------] 2 tests from ManyFFTTest 28: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (32 ms) +28: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (5 ms) 28: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (76 ms) -28: [----------] 2 tests from ManyFFTTest (110 ms total) +28: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (11 ms) +28: [----------] 2 tests from ManyFFTTest (17 ms total) 28: 28: [----------] 1 test from FFTTest 28: [ RUN ] FFTTest.Real2DLength18_15Test -28: [ OK ] FFTTest.Real2DLength18_15Test (23 ms) -28: [----------] 1 test from FFTTest (24 ms total) +28: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) +28: [----------] 1 test from FFTTest (3 ms total) 28: 28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (9 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (20 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (3 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (1 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (33 ms) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 28: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (34 ms) -28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (125 ms total) +28: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (9 ms) +28: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (24 ms total) 28: 28: [----------] 2 tests from Works/ParameterizedFFTTest3D 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (2 ms) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 28: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (6 ms) -28: [----------] 2 tests from Works/ParameterizedFFTTest3D (8 ms total) +28: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) +28: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 15 tests from 4 test suites ran. (268 ms total) +28: [==========] 15 tests from 4 test suites ran. (47 ms total) 28: [ PASSED ] 15 tests. -28/87 Test #28: FFTUnitTests .............................. Passed 0.60 sec +28/87 Test #28: FFTUnitTests .............................. Passed 0.08 sec test 29 Start 29: GpuUtilsUnitTests @@ -116119,9 +115905,9 @@ 29: [----------] 4 tests from AllocatorTest/3 (0 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 64 tests from 22 test suites ran. (2 ms total) +29: [==========] 64 tests from 22 test suites ran. (0 ms total) 29: [ PASSED ] 64 tests. -29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.38 sec +29/87 Test #29: GpuUtilsUnitTests ......................... Passed 0.04 sec test 30 Start 30: HardwareUnitTests @@ -116132,19 +115918,19 @@ 30: [----------] Global test environment set-up. 30: [----------] 1 test from CpuInfoTest 30: [ RUN ] CpuInfoTest.SupportLevel -30: [ OK ] CpuInfoTest.SupportLevel (83 ms) -30: [----------] 1 test from CpuInfoTest (83 ms total) +30: [ OK ] CpuInfoTest.SupportLevel (15 ms) +30: [----------] 1 test from CpuInfoTest (15 ms total) 30: 30: [----------] 4 tests from HardwareTopologyTest 30: [ RUN ] HardwareTopologyTest.Execute -30: [ OK ] HardwareTopologyTest.Execute (155 ms) +30: [ OK ] HardwareTopologyTest.Execute (28 ms) 30: [ RUN ] HardwareTopologyTest.HwlocExecute -30: [ OK ] HardwareTopologyTest.HwlocExecute (150 ms) +30: [ OK ] HardwareTopologyTest.HwlocExecute (31 ms) 30: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (149 ms) +30: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (32 ms) 30: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (175 ms) -30: [----------] 4 tests from HardwareTopologyTest (631 ms total) +30: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (27 ms) +30: [----------] 4 tests from HardwareTopologyTest (120 ms total) 30: 30: [----------] 1 test from DevicesManagerTest 30: [ RUN ] DevicesManagerTest.Serialization @@ -116153,7 +115939,7 @@ 30: 30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 @@ -116161,48 +115947,48 @@ 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 -30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (13 ms) -30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (17 ms total) +30: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) +30: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 30: 30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 -30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (9 ms) +30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 30: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 30: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (13 ms total) +30: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 30: 30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 30: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (1 ms) -30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (6 ms total) +30: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +30: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 30: 30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) -30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (1 ms total) +30: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +30: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) 30: 30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 30: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (11 ms) -30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (11 ms total) +30: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +30: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 30: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (16 ms) -30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (16 ms total) +30: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +30: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 21 tests from 9 test suites ran. (782 ms total) +30: [==========] 21 tests from 9 test suites ran. (144 ms total) 30: [ PASSED ] 21 tests. -30/87 Test #30: HardwareUnitTests ......................... Passed 0.87 sec +30/87 Test #30: HardwareUnitTests ......................... Passed 0.17 sec test 31 Start 31: MathUnitTests @@ -116285,7 +116071,7 @@ 31: 31: [----------] 14 tests from DensitySimilarityTest 31: [ RUN ] DensitySimilarityTest.InnerProductIsCorrect -31: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (15 ms) +31: [ OK ] DensitySimilarityTest.InnerProductIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.InnerProductGradientIsCorrect 31: [ OK ] DensitySimilarityTest.InnerProductGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.GradientThrowsIfDensitiesDontMatch @@ -116301,18 +116087,18 @@ 31: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 31: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (52 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (16 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (60 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (15 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (5 ms) +31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 31: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 31: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationCorrect 31: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 31: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 31: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -31: [----------] 14 tests from DensitySimilarityTest (136 ms total) +31: [----------] 14 tests from DensitySimilarityTest (33 ms total) 31: 31: [----------] 6 tests from StructureSimilarityTest 31: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -116391,7 +116177,7 @@ 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 31: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 31: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -31: [----------] 21 tests from FunctionTest (2 ms total) +31: [----------] 21 tests from FunctionTest (1 ms total) 31: 31: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 31: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -116931,12 +116717,12 @@ 31: [ OK ] RVecTest.MoveConstructorWorks (0 ms) 31: [ RUN ] RVecTest.MoveAssignmentWorks 31: [ OK ] RVecTest.MoveAssignmentWorks (0 ms) -31: [----------] 40 tests from RVecTest (1 ms total) +31: [----------] 40 tests from RVecTest (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 304 tests from 38 test suites ran. (144 ms total) +31: [==========] 304 tests from 38 test suites ran. (36 ms total) 31: [ PASSED ] 304 tests. -31/87 Test #31: MathUnitTests ............................. Passed 0.25 sec +31/87 Test #31: MathUnitTests ............................. Passed 0.09 sec test 32 Start 32: MdrunUtilityUnitTests @@ -116985,20 +116771,20 @@ 32: NOTE: Affinity setting failed. 32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (25 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (8 ms) +32: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 32: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads -32: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (11 ms) +32: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 32: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 32: NOTE: Affinity setting for 1/2 threads failed. -32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (16 ms) -32: [----------] 17 tests from ThreadAffinityTest (63 ms total) +32: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) +32: [----------] 17 tests from ThreadAffinityTest (2 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 2 test suites ran. (64 ms total) +32: [==========] 21 tests from 2 test suites ran. (2 ms total) 32: [ PASSED ] 21 tests. -32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.11 sec +32/87 Test #32: MdrunUtilityUnitTests ..................... Passed 0.01 sec test 33 Start 33: MdrunUtilityMpiUnitTests @@ -117009,40 +116795,40 @@ 33: [----------] Global test environment set-up. 33: [----------] 6 tests from ThreadAffinityMultiRankTest 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (56 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (195 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (1 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (60 ms) +33: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (39 ms) +33: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (123 ms) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 33: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (119 ms) -33: [----------] 6 tests from ThreadAffinityMultiRankTest (595 ms total) +33: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +33: [----------] 6 tests from ThreadAffinityMultiRankTest (4 ms total) 33: 33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (79 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (59 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (99 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (75 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (59 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (91 ms) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 33: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (64 ms) -33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (531 ms total) +33: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) +33: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (5 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 13 tests from 2 test suites ran. (1128 ms total) +33: [==========] 13 tests from 2 test suites ran. (10 ms total) 33: [ PASSED ] 13 tests. -33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 1.20 sec +33/87 Test #33: MdrunUtilityMpiUnitTests .................. Passed 0.02 sec test 34 Start 34: MDSpanTests @@ -117139,7 +116925,7 @@ 34: [----------] Global test environment tear-down 34: [==========] 32 tests from 7 test suites ran. (0 ms total) 34: [ PASSED ] 32 tests. -34/87 Test #34: MDSpanTests ............................... Passed 0.08 sec +34/87 Test #34: MDSpanTests ............................... Passed 0.01 sec test 35 Start 35: MdtypesUnitTest @@ -117172,10 +116958,10 @@ 35: 35: [----------] 2 tests from CheckpointDataTest 35: [ RUN ] CheckpointDataTest.SingleDataTest -35: [ OK ] CheckpointDataTest.SingleDataTest (61 ms) +35: [ OK ] CheckpointDataTest.SingleDataTest (6 ms) 35: [ RUN ] CheckpointDataTest.MultiDataTest -35: [ OK ] CheckpointDataTest.MultiDataTest (497 ms) -35: [----------] 2 tests from CheckpointDataTest (559 ms total) +35: [ OK ] CheckpointDataTest.MultiDataTest (47 ms) +35: [----------] 2 tests from CheckpointDataTest (54 ms total) 35: 35: [----------] 7 tests from ForceBuffers 35: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -117328,7 +117114,7 @@ 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 35: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 35: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total) +35: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (0 ms total) 35: 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 35: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -117364,9 +117150,9 @@ 35: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 97 tests from 7 test suites ran. (562 ms total) +35: [==========] 97 tests from 7 test suites ran. (55 ms total) 35: [ PASSED ] 97 tests. -35/87 Test #35: MdtypesUnitTest ........................... Passed 0.66 sec +35/87 Test #35: MdtypesUnitTest ........................... Passed 0.07 sec test 36 Start 36: OnlineHelpUnitTests @@ -117416,7 +117202,7 @@ 36: [ RUN ] HelpWriterContextTest.FormatsLiteralText 36: [ OK ] HelpWriterContextTest.FormatsLiteralText (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralTextAtBeginning -36: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (4 ms) +36: [ OK ] HelpWriterContextTest.FormatsLiteralTextAtBeginning (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsLiteralTextWithIndentation 36: [ OK ] HelpWriterContextTest.FormatsLiteralTextWithIndentation (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsBulletList @@ -117429,12 +117215,12 @@ 36: [ OK ] HelpWriterContextTest.FormatsGridTable (0 ms) 36: [ RUN ] HelpWriterContextTest.FormatsTitles 36: [ OK ] HelpWriterContextTest.FormatsTitles (0 ms) -36: [----------] 11 tests from HelpWriterContextTest (5 ms total) +36: [----------] 11 tests from HelpWriterContextTest (0 ms total) 36: 36: [----------] Global test environment tear-down -36: [==========] 22 tests from 4 test suites ran. (8 ms total) +36: [==========] 22 tests from 4 test suites ran. (1 ms total) 36: [ PASSED ] 22 tests. -36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.09 sec +36/87 Test #36: OnlineHelpUnitTests ....................... Passed 0.01 sec test 37 Start 37: OptionsUnitTests @@ -117717,12 +117503,12 @@ 37: [ OK ] TreeValueSupportTest.SupportsDoubleOption (0 ms) 37: [ RUN ] TreeValueSupportTest.SupportsEnumOption 37: [ OK ] TreeValueSupportTest.SupportsEnumOption (0 ms) -37: [----------] 7 tests from TreeValueSupportTest (1 ms total) +37: [----------] 7 tests from TreeValueSupportTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 111 tests from 18 test suites ran. (6 ms total) +37: [==========] 111 tests from 18 test suites ran. (2 ms total) 37: [ PASSED ] 111 tests. -37/87 Test #37: OptionsUnitTests .......................... Passed 0.10 sec +37/87 Test #37: OptionsUnitTests .......................... Passed 0.01 sec test 38 Start 38: PbcutilUnitTest @@ -117775,7 +117561,7 @@ 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/4 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (4 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/5 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/6 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/7 @@ -117803,7 +117589,7 @@ 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/18 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 -38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (5 ms) +38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 @@ -117818,12 +117604,12 @@ 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 38: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 38: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (16 ms total) +38: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (3 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 37 tests from 5 test suites ran. (18 ms total) +38: [==========] 37 tests from 5 test suites ran. (4 ms total) 38: [ PASSED ] 37 tests. -38/87 Test #38: PbcutilUnitTest ........................... Passed 0.09 sec +38/87 Test #38: PbcutilUnitTest ........................... Passed 0.01 sec test 39 Start 39: RandomUnitTests @@ -117948,12 +117734,12 @@ 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/1 (0 ms) 39: [ RUN ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 39: [ OK ] KnownAnswersTest/ThreeFry2x64Test.Using40Rounds/2 (0 ms) -39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (5 ms total) +39: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 44 tests from 10 test suites ran. (8 ms total) +39: [==========] 44 tests from 10 test suites ran. (1 ms total) 39: [ PASSED ] 44 tests. -39/87 Test #39: RandomUnitTests ........................... Passed 0.09 sec +39/87 Test #39: RandomUnitTests ........................... Passed 0.01 sec test 40 Start 40: RestraintTests @@ -117970,7 +117756,7 @@ 40: [----------] Global test environment tear-down 40: [==========] 1 test from 1 test suite ran. (0 ms total) 40: [ PASSED ] 1 test. -40/87 Test #40: RestraintTests ............................ Passed 0.04 sec +40/87 Test #40: RestraintTests ............................ Passed 0.01 sec test 41 Start 41: TableUnitTests @@ -117981,54 +117767,54 @@ 41: [----------] Global test environment set-up. 41: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 41: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) +41: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 41: [ RUN ] SplineTableTest/0.Sinc -41: [ OK ] SplineTableTest/0.Sinc (1 ms) +41: [ OK ] SplineTableTest/0.Sinc (0 ms) 41: [ RUN ] SplineTableTest/0.LJ12 -41: [ OK ] SplineTableTest/0.LJ12 (26 ms) +41: [ OK ] SplineTableTest/0.LJ12 (8 ms) 41: [ RUN ] SplineTableTest/0.PmeCorrection -41: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) +41: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/0.TwoFunctions -41: [ OK ] SplineTableTest/0.TwoFunctions (46 ms) +41: [ OK ] SplineTableTest/0.TwoFunctions (13 ms) 41: [ RUN ] SplineTableTest/0.ThreeFunctions -41: [ OK ] SplineTableTest/0.ThreeFunctions (54 ms) +41: [ OK ] SplineTableTest/0.ThreeFunctions (14 ms) 41: [ RUN ] SplineTableTest/0.Simd -41: [ OK ] SplineTableTest/0.Simd (10 ms) +41: [ OK ] SplineTableTest/0.Simd (2 ms) 41: [ RUN ] SplineTableTest/0.SimdTwoFunctions -41: [ OK ] SplineTableTest/0.SimdTwoFunctions (47 ms) -41: [----------] 10 tests from SplineTableTest/0 (191 ms total) +41: [ OK ] SplineTableTest/0.SimdTwoFunctions (13 ms) +41: [----------] 10 tests from SplineTableTest/0 (55 ms total) 41: 41: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 41: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) +41: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 41: [ RUN ] SplineTableTest/1.Sinc -41: [ OK ] SplineTableTest/1.Sinc (4 ms) +41: [ OK ] SplineTableTest/1.Sinc (0 ms) 41: [ RUN ] SplineTableTest/1.LJ12 -41: [ OK ] SplineTableTest/1.LJ12 (67 ms) +41: [ OK ] SplineTableTest/1.LJ12 (18 ms) 41: [ RUN ] SplineTableTest/1.PmeCorrection -41: [ OK ] SplineTableTest/1.PmeCorrection (2 ms) +41: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 41: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 41: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 41: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 41: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 41: [ RUN ] SplineTableTest/1.TwoFunctions -41: [ OK ] SplineTableTest/1.TwoFunctions (148 ms) +41: [ OK ] SplineTableTest/1.TwoFunctions (35 ms) 41: [ RUN ] SplineTableTest/1.ThreeFunctions -41: [ OK ] SplineTableTest/1.ThreeFunctions (142 ms) +41: [ OK ] SplineTableTest/1.ThreeFunctions (36 ms) 41: [ RUN ] SplineTableTest/1.Simd -41: [ OK ] SplineTableTest/1.Simd (21 ms) +41: [ OK ] SplineTableTest/1.Simd (7 ms) 41: [ RUN ] SplineTableTest/1.SimdTwoFunctions -41: [ OK ] SplineTableTest/1.SimdTwoFunctions (94 ms) -41: [----------] 10 tests from SplineTableTest/1 (487 ms total) +41: [ OK ] SplineTableTest/1.SimdTwoFunctions (29 ms) +41: [----------] 10 tests from SplineTableTest/1 (129 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 20 tests from 2 test suites ran. (678 ms total) +41: [==========] 20 tests from 2 test suites ran. (184 ms total) 41: [ PASSED ] 20 tests. -41/87 Test #41: TableUnitTests ............................ Passed 0.72 sec +41/87 Test #41: TableUnitTests ............................ Passed 0.19 sec test 42 Start 42: TaskAssignmentUnitTests @@ -118052,7 +117838,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 3 tests from 2 test suites ran. (0 ms total) 42: [ PASSED ] 3 tests. -42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.04 sec +42/87 Test #42: TaskAssignmentUnitTests ................... Passed 0.01 sec test 43 Start 43: GmxTimingTests @@ -118071,15 +117857,15 @@ 43: [ RUN ] TimingTest.SubElementNoCountingWorks 43: [ OK ] TimingTest.SubElementNoCountingWorks (0 ms) 43: [ RUN ] TimingTest.RunWallCycle -43: [ OK ] TimingTest.RunWallCycle (3 ms) +43: [ OK ] TimingTest.RunWallCycle (1 ms) 43: [ RUN ] TimingTest.RunWallCycleSub 43: [ OK ] TimingTest.RunWallCycleSub (0 ms) -43: [----------] 6 tests from TimingTest (3 ms total) +43: [----------] 6 tests from TimingTest (1 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 6 tests from 1 test suite ran. (3 ms total) +43: [==========] 6 tests from 1 test suite ran. (1 ms total) 43: [ PASSED ] 6 tests. -43/87 Test #43: GmxTimingTests ............................ Passed 0.05 sec +43/87 Test #43: GmxTimingTests ............................ Passed 0.04 sec test 44 Start 44: TopologyTest @@ -118133,7 +117919,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (10 ms) +44: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) 44: [ RUN ] IndexTest.WriteIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -118145,7 +117931,7 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteIndexWorks (13 ms) +44: [ OK ] IndexTest.WriteIndexWorks (1 ms) 44: [ RUN ] IndexTest.WriteAndReadIndexWorks 44: 44: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -118157,8 +117943,8 @@ 44: be removed in a future GROMACS version. Please, consider 44: using another file format for your input. 44: -44: [ OK ] IndexTest.WriteAndReadIndexWorks (4 ms) -44: [----------] 3 tests from IndexTest (28 ms total) +44: [ OK ] IndexTest.WriteAndReadIndexWorks (2 ms) +44: [----------] 3 tests from IndexTest (6 ms total) 44: 44: [----------] 4 tests from MtopTest 44: [ RUN ] MtopTest.RangeBasedLoop @@ -118196,7 +117982,7 @@ 44: [ RUN ] StringTableTest.AddLargeNumberOfEntries 44: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 44: [ RUN ] StringTableTest.NoDuplicatesInLargeTable -44: [ OK ] StringTableTest.NoDuplicatesInLargeTable (9 ms) +44: [ OK ] StringTableTest.NoDuplicatesInLargeTable (0 ms) 44: [ RUN ] StringTableTest.CanWriteToBuffer 44: [ OK ] StringTableTest.CanWriteToBuffer (0 ms) 44: [ RUN ] StringTableTest.Roundtrip @@ -118205,7 +117991,7 @@ 44: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 44: [ RUN ] StringTableTest.CanCopyToLegacyTable 44: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -44: [----------] 13 tests from StringTableTest (11 ms total) +44: [----------] 13 tests from StringTableTest (2 ms total) 44: 44: [----------] 6 tests from LegacySymtabTest 44: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -118337,7 +118123,7 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/49 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/50 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/51 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/52 @@ -118447,20 +118233,20 @@ 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/50 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 -44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (8 ms) +44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/51 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 44: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 44: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (31 ms total) +44: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (6 ms total) 44: 44: [----------] Global test environment tear-down -44: [==========] 153 tests from 10 test suites ran. (72 ms total) +44: [==========] 153 tests from 10 test suites ran. (15 ms total) 44: [ PASSED ] 153 tests. 44: 44: YOU HAVE 1 DISABLED TEST 44: -44/87 Test #44: TopologyTest .............................. Passed 0.17 sec +44/87 Test #44: TopologyTest .............................. Passed 0.03 sec test 45 Start 45: PullTest @@ -118490,12 +118276,12 @@ 45: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 45: [ RUN ] PullTest.TransformationCoordDummyExpression 45: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -45: [----------] 10 tests from PullTest (1 ms total) +45: [----------] 10 tests from PullTest (0 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 10 tests from 1 test suite ran. (1 ms total) +45: [==========] 10 tests from 1 test suite ran. (0 ms total) 45: [ PASSED ] 10 tests. -45/87 Test #45: PullTest .................................. Passed 0.08 sec +45/87 Test #45: PullTest .................................. Passed 0.01 sec test 46 Start 46: SimdUnitTests @@ -118876,33 +118662,33 @@ 46: [ RUN ] SimdMathTest.copysign 46: [ OK ] SimdMathTest.copysign (0 ms) 46: [ RUN ] SimdMathTest.invsqrt -46: [ OK ] SimdMathTest.invsqrt (4 ms) +46: [ OK ] SimdMathTest.invsqrt (0 ms) 46: [ RUN ] SimdMathTest.maskzInvsqrt 46: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 46: [ RUN ] SimdMathTest.invsqrtPair 46: [ OK ] SimdMathTest.invsqrtPair (0 ms) 46: [ RUN ] SimdMathTest.sqrt -46: [ OK ] SimdMathTest.sqrt (1 ms) +46: [ OK ] SimdMathTest.sqrt (0 ms) 46: [ RUN ] SimdMathTest.sqrtUnsafe 46: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 46: [ RUN ] SimdMathTest.inv -46: [ OK ] SimdMathTest.inv (5 ms) +46: [ OK ] SimdMathTest.inv (0 ms) 46: [ RUN ] SimdMathTest.maskzInv 46: [ OK ] SimdMathTest.maskzInv (0 ms) 46: [ RUN ] SimdMathTest.cbrt -46: [ OK ] SimdMathTest.cbrt (1 ms) +46: [ OK ] SimdMathTest.cbrt (0 ms) 46: [ RUN ] SimdMathTest.invcbrt -46: [ OK ] SimdMathTest.invcbrt (6 ms) +46: [ OK ] SimdMathTest.invcbrt (1 ms) 46: [ RUN ] SimdMathTest.log2 46: [ OK ] SimdMathTest.log2 (0 ms) 46: [ RUN ] SimdMathTest.log 46: [ OK ] SimdMathTest.log (0 ms) 46: [ RUN ] SimdMathTest.exp2 -46: [ OK ] SimdMathTest.exp2 (8 ms) +46: [ OK ] SimdMathTest.exp2 (1 ms) 46: [ RUN ] SimdMathTest.exp2Unsafe 46: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 46: [ RUN ] SimdMathTest.exp -46: [ OK ] SimdMathTest.exp (13 ms) +46: [ OK ] SimdMathTest.exp (1 ms) 46: [ RUN ] SimdMathTest.expUnsafe 46: [ OK ] SimdMathTest.expUnsafe (0 ms) 46: [ RUN ] SimdMathTest.pow @@ -118910,27 +118696,27 @@ 46: [ RUN ] SimdMathTest.powUnsafe 46: [ OK ] SimdMathTest.powUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erf -46: [ OK ] SimdMathTest.erf (1 ms) +46: [ OK ] SimdMathTest.erf (0 ms) 46: [ RUN ] SimdMathTest.erfc -46: [ OK ] SimdMathTest.erfc (5 ms) +46: [ OK ] SimdMathTest.erfc (0 ms) 46: [ RUN ] SimdMathTest.sin -46: [ OK ] SimdMathTest.sin (2 ms) +46: [ OK ] SimdMathTest.sin (0 ms) 46: [ RUN ] SimdMathTest.cos -46: [ OK ] SimdMathTest.cos (6 ms) +46: [ OK ] SimdMathTest.cos (0 ms) 46: [ RUN ] SimdMathTest.tan -46: [ OK ] SimdMathTest.tan (9 ms) +46: [ OK ] SimdMathTest.tan (1 ms) 46: [ RUN ] SimdMathTest.asin -46: [ OK ] SimdMathTest.asin (1 ms) +46: [ OK ] SimdMathTest.asin (0 ms) 46: [ RUN ] SimdMathTest.acos -46: [ OK ] SimdMathTest.acos (1 ms) +46: [ OK ] SimdMathTest.acos (0 ms) 46: [ RUN ] SimdMathTest.atan -46: [ OK ] SimdMathTest.atan (1 ms) +46: [ OK ] SimdMathTest.atan (0 ms) 46: [ RUN ] SimdMathTest.atan2 46: [ OK ] SimdMathTest.atan2 (0 ms) 46: [ RUN ] SimdMathTest.pmeForceCorrection -46: [ OK ] SimdMathTest.pmeForceCorrection (1 ms) +46: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrection -46: [ OK ] SimdMathTest.pmePotentialCorrection (4 ms) +46: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 46: [ RUN ] SimdMathTest.invsqrtSingleAccuracy 46: [ OK ] SimdMathTest.invsqrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invsqrtPairSingleAccuracy @@ -118940,21 +118726,21 @@ 46: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.invSingleAccuracy -46: [ OK ] SimdMathTest.invSingleAccuracy (5 ms) +46: [ OK ] SimdMathTest.invSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.cbrtSingleAccuracy 46: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.log2SingleAccuracy -46: [ OK ] SimdMathTest.log2SingleAccuracy (4 ms) +46: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.logSingleAccuracy 46: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracy -46: [ OK ] SimdMathTest.exp2SingleAccuracy (4 ms) +46: [ OK ] SimdMathTest.exp2SingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 46: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracy -46: [ OK ] SimdMathTest.expSingleAccuracy (12 ms) +46: [ OK ] SimdMathTest.expSingleAccuracy (1 ms) 46: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.powSingleAccuracy @@ -118962,28 +118748,28 @@ 46: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 46: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 46: [ RUN ] SimdMathTest.erfSingleAccuracy -46: [ OK ] SimdMathTest.erfSingleAccuracy (5 ms) +46: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.erfcSingleAccuracy -46: [ OK ] SimdMathTest.erfcSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.sinSingleAccuracy -46: [ OK ] SimdMathTest.sinSingleAccuracy (6 ms) +46: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.cosSingleAccuracy -46: [ OK ] SimdMathTest.cosSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.tanSingleAccuracy -46: [ OK ] SimdMathTest.tanSingleAccuracy (6 ms) +46: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.asinSingleAccuracy 46: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.acosSingleAccuracy -46: [ OK ] SimdMathTest.acosSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.atanSingleAccuracy -46: [ OK ] SimdMathTest.atanSingleAccuracy (1 ms) +46: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.atan2SingleAccuracy 46: [ OK ] SimdMathTest.atan2SingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmeForceCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 46: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 46: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -46: [----------] 56 tests from SimdMathTest (144 ms total) +46: [----------] 56 tests from SimdMathTest (29 ms total) 46: 46: [----------] 1 test from EmptyArrayRefTest 46: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -119056,9 +118842,9 @@ 46: [----------] 3 tests from SimdVectorOperationsTest (0 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 247 tests from 19 test suites ran. (146 ms total) +46: [==========] 247 tests from 19 test suites ran. (30 ms total) 46: [ PASSED ] 247 tests. -46/87 Test #46: SimdUnitTests ............................. Passed 0.24 sec +46/87 Test #46: SimdUnitTests ............................. Passed 0.04 sec test 47 Start 47: CompatibilityHelpersTests @@ -119106,7 +118892,7 @@ 47: [----------] Global test environment tear-down 47: [==========] 9 tests from 6 test suites ran. (0 ms total) 47: [ PASSED ] 9 tests. -47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.07 sec +47/87 Test #47: CompatibilityHelpersTests ................. Passed 0.01 sec test 48 Start 48: GmxAnaTest @@ -119147,7 +118933,7 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithAll (2563 ms) +48: [ OK ] GmxChiTest.gmxchiWorksWithAll (533 ms) 48: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 48: Analyzing from residue 2 to residue 6 48: 5 residues with dihedrals found @@ -119162,8 +118948,8 @@ 48: Now printing out rotamer occupancies... 48: Now calculating Chi product trajectories... 48: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (1272 ms) -48: [----------] 2 tests from GmxChiTest (4370 ms total) +48: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (214 ms) +48: [----------] 2 tests from GmxChiTest (819 ms total) 48: 48: [----------] 10 tests from MindistTest 48: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -119177,7 +118963,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (50 ms) +48: [ OK ] MindistTest.mindistWorksWithSingleAtoms (4 ms) 48: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -119201,7 +118987,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (10 ms) +48: [ OK ] MindistTest.mindistDoesNotPickUpContacts (1 ms) 48: [ RUN ] MindistTest.mindistPicksUpContacts 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -119226,7 +119012,7 @@ 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.ngWorks (13 ms) +48: [ OK ] MindistTest.ngWorks (1 ms) 48: [ RUN ] MindistTest.groupWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -119238,7 +119024,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 3: 'atoms12' 48: Selected 2: 'atom3' -48: [ OK ] MindistTest.groupWorks (1 ms) +48: [ OK ] MindistTest.groupWorks (2 ms) 48: [ RUN ] MindistTest.maxDistWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -119262,7 +119048,7 @@ 48: Reading frame 0 time 0.000 Last frame 0 time 0.000 48: Selected 0: 'atom1' 48: Selected 1: 'atom2' -48: [ OK ] MindistTest.noPbcWorks (5 ms) +48: [ OK ] MindistTest.noPbcWorks (1 ms) 48: [ RUN ] MindistTest.resPerTimeWorks 48: Group 0 ( atom1) has 1 elements 48: Group 1 ( atom2) has 1 elements @@ -119287,7 +119073,7 @@ 48: Selected 5: 'atoms123' 48: Special case: making distance matrix between all atoms in group atoms123 48: [ OK ] MindistTest.matrixWorks (1 ms) -48: [----------] 10 tests from MindistTest (87 ms total) +48: [----------] 10 tests from MindistTest (17 ms total) 48: 48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -119297,14 +119083,14 @@ 48: Select a group: trr version: GMX_trn_file (single precision) 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (18 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (3 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119312,7 +119098,7 @@ 48: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 48: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119320,21 +119106,21 @@ 48: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 48: Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements 48: Group 2 ( SOL) has 6 elements 48: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (22 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (0 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119357,7 +119143,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (6 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119380,7 +119166,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (4 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119404,7 +119190,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (24 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (2 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119428,7 +119214,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (6 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (3 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119451,7 +119237,7 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (3 ms) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 48: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 48: Group 0 ( System) has 6 elements 48: Group 1 ( Water) has 6 elements @@ -119474,13 +119260,13 @@ 48: using another file format for your input. 48: 48: Selected 0: 'System' -48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (19 ms) -48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (114 ms total) +48: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (1 ms) +48: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (16 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 31 tests from 4 test suites ran. (4573 ms total) +48: [==========] 31 tests from 4 test suites ran. (854 ms total) 48: [ PASSED ] 31 tests. -48/87 Test #48: GmxAnaTest ................................ Passed 4.68 sec +48/87 Test #48: GmxAnaTest ................................ Passed 0.87 sec test 49 Start 49: GmxPreprocessTests @@ -119491,7 +119277,7 @@ 49: [----------] Global test environment set-up. 49: [----------] 4 tests from GenconfTest 49: [ RUN ] GenconfTest.nbox_Works -49: [ OK ] GenconfTest.nbox_Works (19 ms) +49: [ OK ] GenconfTest.nbox_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_norenumber_Works 49: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 49: [ RUN ] GenconfTest.nbox_dist_Works @@ -119509,8 +119295,8 @@ 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 49: center of geometry: 1.733667, 1.477000, 0.905167 -49: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -49: [----------] 4 tests from GenconfTest (21 ms total) +49: [ OK ] GenconfTest.nbox_rot_Works (1 ms) +49: [----------] 4 tests from GenconfTest (2 ms total) 49: 49: [----------] 2 tests from GenionTest 49: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -119560,7 +119346,7 @@ 49: Replacing solvent molecule 155 (atom 465) with CL 49: Replacing solvent molecule 99 (atom 297) with CL 49: -49: Setting the LD random seed to -403239733 +49: Setting the LD random seed to -16793997 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -119578,7 +119364,7 @@ 49: Will try to add 4 NA ions and 4 CL ions. 49: Select a continuous group of solvent molecules 49: Selected 1: 'Water' -49: [ OK ] GenionTest.HighConcentrationIonPlacement (3132 ms) +49: [ OK ] GenionTest.HighConcentrationIonPlacement (260 ms) 49: [ RUN ] GenionTest.NoIonPlacement 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -119610,7 +119396,7 @@ 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 49: No ions to add, will just copy input configuration. -49: Setting the LD random seed to -1778778471 +49: Setting the LD random seed to -22546574 49: 49: Generated 331705 of the 331705 non-bonded parameter combinations 49: @@ -119625,8 +119411,8 @@ 49: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GenionTest.NoIonPlacement (2208 ms) -49: [----------] 2 tests from GenionTest (5340 ms total) +49: [ OK ] GenionTest.NoIonPlacement (240 ms) +49: [----------] 2 tests from GenionTest (501 ms total) 49: 49: [----------] 1 test from GenRestrTest 49: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -119644,8 +119430,8 @@ 49: Group 9 ( SideChain-H) has 35 elements 49: Select a group: Select group to position restrain 49: Selected 3: 'C-alpha' -49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (11 ms) -49: [----------] 1 test from GenRestrTest (11 ms total) +49: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +49: [----------] 1 test from GenRestrTest (1 ms total) 49: 49: [----------] 9 tests from PreprocessingAtomTypesTest 49: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -119714,7 +119500,7 @@ 49: 49: There were 2 NOTEs 49: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -49: Setting the LD random seed to -545262364 +49: Setting the LD random seed to -35761752 49: 49: Generated 10 of the 10 non-bonded parameter combinations 49: @@ -119722,7 +119508,7 @@ 49: 49: Excluding 0 bonded neighbours molecule type 'A' 49: -49: Setting gen_seed to -16859265 +49: Setting gen_seed to -105381953 49: 49: Velocities were taken from a Maxwell distribution at 300 K 49: Analysing residue names: @@ -119738,8 +119524,8 @@ 49: Note that mdrun will redetermine rlist based on the actual pair-list setup 49: 49: This run will generate roughly 0 Mb of data -49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (26 ms) -49: [----------] 1 test from GromppDirectiveTest (26 ms total) +49: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (3 ms) +49: [----------] 1 test from GromppDirectiveTest (3 ms total) 49: 49: [----------] 5 tests from InsertMoleculesTest 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -119772,7 +119558,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 49: 49: Output configuration contains 8 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (11 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 49: Initialising inter-atomic distances... 49: @@ -119806,7 +119592,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 49: 49: Output configuration contains 10 atoms in 10 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (7 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -119838,7 +119624,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEnlargedBox_out.gro 49: 49: Output configuration contains 10 atoms in 4 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (2 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox (1 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesWithReplacement 49: Reading solute configuration 49: Initialising inter-atomic distances... @@ -119873,7 +119659,7 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 49: 49: Output configuration contains 632 atoms in 212 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (30 ms) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (4 ms) 49: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 49: Initialising inter-atomic distances... 49: @@ -119908,8 +119694,8 @@ 49: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 49: 49: Output configuration contains 6 atoms in 3 residues -49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (5 ms) -49: [----------] 5 tests from InsertMoleculesTest (56 ms total) +49: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (1 ms) +49: [----------] 5 tests from InsertMoleculesTest (9 ms total) 49: 49: [----------] 3 tests from MassRepartitioning 49: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -119942,34 +119728,34 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (3 ms) +49: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (2 ms) 49: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals -49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (85 ms) +49: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (4 ms) 49: [ RUN ] GetIrTest.AcceptsKeyWithoutValue 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsKeyWithoutValue_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (8 ms) +49: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 49: [ RUN ] GetIrTest.RejectsValueWithoutKey -49: [ OK ] GetIrTest.RejectsValueWithoutKey (48 ms) +49: [ OK ] GetIrTest.RejectsValueWithoutKey (4 ms) 49: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue -49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (59 ms) +49: [ OK ] GetIrTest.RejectsEmptyKeyAndEmptyValue (6 ms) 49: [ RUN ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (8 ms) +49: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 49: [ RUN ] GetIrTest.AcceptsEmptyLines 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsEmptyLines (9 ms) +49: [ OK ] GetIrTest.AcceptsEmptyLines (6 ms) 49: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -119980,7 +119766,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (10 ms) +49: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstenergy 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -119995,7 +119781,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckNstenergy (5 ms) +49: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstpcouple 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -120026,7 +119812,7 @@ 49: compressibility must be > 0 when using pressure coupling Berendsen 49: 49: -49: [ OK ] GetIrTest.MtsCheckNstpcouple (2 ms) +49: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 49: [ RUN ] GetIrTest.MtsCheckNstdhdl 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -120046,7 +119832,7 @@ 49: Lambda state must be set, either with init-lambda-state or with 49: init-lambda 49: -49: [ OK ] GetIrTest.MtsCheckNstdhdl (15 ms) +49: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 49: [ RUN ] GetIrTest.MtsCheckSDNotSupported 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -120057,46 +119843,46 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MtsCheckSDNotSupported (5 ms) +49: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) 49: [ RUN ] GetIrTest.AcceptsElectricField 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricField (16 ms) +49: [ OK ] GetIrTest.AcceptsElectricField (2 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (5 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 49: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (11 ms) +49: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 49: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys -49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (23 ms) +49: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (2 ms) 49: [ RUN ] GetIrTest.AcceptsImplicitSolventNo 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsImplicitSolventNo_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (8 ms) +49: [ OK ] GetIrTest.AcceptsImplicitSolventNo (2 ms) 49: [ RUN ] GetIrTest.RejectsImplicitSolventYes -49: [ OK ] GetIrTest.RejectsImplicitSolventYes (35 ms) +49: [ OK ] GetIrTest.RejectsImplicitSolventYes (4 ms) 49: [ RUN ] GetIrTest.AcceptsMimic 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsMimic_input.mdp]: 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsMimic (4 ms) +49: [ OK ] GetIrTest.AcceptsMimic (9 ms) 49: [ RUN ] GetIrTest.AcceptsTransformationCoord 49: 49: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -120110,7 +119896,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.AcceptsTransformationCoord (8 ms) +49: [ OK ] GetIrTest.AcceptsTransformationCoord (2 ms) 49: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -120121,7 +119907,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (14 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (2 ms) 49: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -120145,7 +119931,7 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (2 ms) +49: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 49: [ RUN ] GetIrTest.MissingTransformationCoordExpression 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -120157,15 +119943,15 @@ 49: For a correct single-point energy evaluation with nsteps = 0, use 49: continuation = yes to avoid constraining the input coordinates. 49: -49: [ OK ] GetIrTest.MissingTransformationCoordExpression (20 ms) +49: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (2 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (7 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (6 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (6 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -120175,7 +119961,7 @@ 49: potentials. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (2 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -120184,7 +119970,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (10 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -120193,7 +119979,7 @@ 49: after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (4 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -120202,7 +119988,7 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (2 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 49: 49: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -120211,12 +119997,12 @@ 49: simulation after 100001 steps. 49: 49: -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (2 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (11 ms) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 49: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (7 ms) -49: [----------] 35 tests from GetIrTest (490 ms total) +49: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) +49: [----------] 35 tests from GetIrTest (87 ms total) 49: 49: [----------] 6 tests from SolvateTest 49: [ RUN ] SolvateTest.cs_box_Works @@ -120258,7 +120044,7 @@ 49: Density : 1056.36 (g/l) 49: Number of solvent molecules: 47 49: -49: [ OK ] SolvateTest.cs_box_Works (19 ms) +49: [ OK ] SolvateTest.cs_box_Works (3 ms) 49: [ RUN ] SolvateTest.cs_cp_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120300,7 +120086,7 @@ 49: Density : 974.777 (g/l) 49: Number of solvent molecules: 886 49: -49: [ OK ] SolvateTest.cs_cp_Works (56 ms) +49: [ OK ] SolvateTest.cs_cp_Works (13 ms) 49: [ RUN ] SolvateTest.cs_cp_p_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120344,7 +120130,7 @@ 49: 49: Processing topology 49: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -49: [ OK ] SolvateTest.cs_cp_p_Works (65 ms) +49: [ OK ] SolvateTest.cs_cp_p_Works (13 ms) 49: [ RUN ] SolvateTest.shell_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120387,7 +120173,7 @@ 49: Density : 279.3 (g/l) 49: Number of solvent molecules: 252 49: -49: [ OK ] SolvateTest.shell_Works (38 ms) +49: [ OK ] SolvateTest.shell_Works (7 ms) 49: [ RUN ] SolvateTest.update_Topology_Works 49: Reading solute configuration 49: Reading solvent configuration @@ -120433,7 +120219,7 @@ 49: Processing topology 49: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 49: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -49: [ OK ] SolvateTest.update_Topology_Works (210 ms) +49: [ OK ] SolvateTest.update_Topology_Works (54 ms) 49: [ RUN ] SolvateTest.cs_pdb_big_box_Works 49: Reading solvent configuration 49: @@ -120473,8 +120259,8 @@ 49: Density : 826.409 (g/l) 49: Number of solvent molecules: 221 49: -49: [ OK ] SolvateTest.cs_pdb_big_box_Works (23 ms) -49: [----------] 6 tests from SolvateTest (414 ms total) +49: [ OK ] SolvateTest.cs_pdb_big_box_Works (5 ms) +49: [----------] 6 tests from SolvateTest (97 ms total) 49: 49: [----------] 1 test from TopDirTests 49: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -120485,41 +120271,41 @@ 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (9 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 49: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (1 ms) -49: [----------] 16 tests from CorrectVelocity/MaxwellTest (44 ms total) +49: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) +49: [----------] 16 tests from CorrectVelocity/MaxwellTest (8 ms total) 49: 49: [----------] Global test environment tear-down -49: [==========] 93 tests from 12 test suites ran. (6407 ms total) +49: [==========] 93 tests from 12 test suites ran. (711 ms total) 49: [ PASSED ] 93 tests. -49/87 Test #49: GmxPreprocessTests ........................ Passed 6.55 sec +49/87 Test #49: GmxPreprocessTests ........................ Passed 0.73 sec test 50 Start 50: Pdb2gmx1Test @@ -120608,7 +120394,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (113 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120691,7 +120477,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (94 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120770,7 +120556,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (97 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120851,7 +120637,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (83 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -120934,7 +120720,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (246 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121017,7 +120803,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (93 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121103,7 +120889,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (99 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121185,7 +120971,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (93 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121269,7 +121055,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (88 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121355,7 +121141,7 @@ 50: The Oplsaa force field and the tip3p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (268 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121435,7 +121221,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (83 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (15 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121518,7 +121304,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (101 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121597,7 +121383,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (97 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121678,7 +121464,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (95 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (14 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121761,7 +121547,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (318 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (46 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121844,7 +121630,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (105 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -121930,7 +121716,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (125 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122012,7 +121798,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (103 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122096,7 +121882,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (108 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122182,7 +121968,7 @@ 50: The Oplsaa force field and the tip4p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (1002 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122262,7 +122048,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (523 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122345,7 +122131,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (344 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122424,7 +122210,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (211 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122505,7 +122291,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (157 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122588,7 +122374,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (705 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122671,7 +122457,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (443 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122757,7 +122543,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (279 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122839,7 +122625,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (76 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -122923,7 +122709,7 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (80 ms) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 50: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 50: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 50: All occupancies are one @@ -123009,13 +122795,13 @@ 50: The Oplsaa force field and the tip5p water model are used. 50: 50: --------- ETON ESAELP ------------ -50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (357 ms) -50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (6620 ms total) +50: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (50 ms) +50: [----------] 30 tests from Oplsaa/Pdb2gmxTest (736 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 30 tests from 1 test suite ran. (6620 ms total) +50: [==========] 30 tests from 1 test suite ran. (736 ms total) 50: [ PASSED ] 30 tests. -50/87 Test #50: Pdb2gmx1Test .............................. Passed 6.69 sec +50/87 Test #50: Pdb2gmx1Test .............................. Passed 0.75 sec test 51 Start 51: Pdb2gmx2Test @@ -123240,7 +123026,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (110 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123459,7 +123245,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (108 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123674,7 +123460,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (101 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -123891,7 +123677,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (129 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124110,7 +123896,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (289 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124329,7 +124115,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (168 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124551,7 +124337,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (150 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124769,7 +124555,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (119 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -124989,7 +124775,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (117 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125211,7 +124997,7 @@ 51: The Gromos43a1 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (203 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125427,7 +125213,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (114 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125646,7 +125432,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (126 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -125861,7 +125647,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (119 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126078,7 +125864,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (136 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126297,7 +126083,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (303 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (37 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126516,7 +126302,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (267 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126738,7 +126524,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (225 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -126956,7 +126742,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (260 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (20 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -127176,7 +126962,7 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (234 ms) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (19 ms) 51: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 51: All occupancies are one @@ -127398,8 +127184,8 @@ 51: The Gromos43a1 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (360 ms) -51: [----------] 20 tests from G43a1/Pdb2gmxTest (3684 ms total) +51: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (38 ms) +51: [----------] 20 tests from G43a1/Pdb2gmxTest (492 ms total) 51: 51: [----------] 20 tests from G53a6/Pdb2gmxTest 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -127627,7 +127413,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (187 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -127856,7 +127642,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (174 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128081,7 +127867,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (98 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128308,7 +128094,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (97 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128537,7 +128323,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (138 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128766,7 +128552,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (192 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -128998,7 +128784,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (170 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129226,7 +129012,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (146 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129456,7 +129242,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (141 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129688,7 +129474,7 @@ 51: The Gromos53a6 force field and the spc water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (211 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -129914,7 +129700,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (128 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130143,7 +129929,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (72 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130368,7 +130154,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (69 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130595,7 +130381,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (78 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -130824,7 +130610,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (228 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131053,7 +130839,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (142 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131285,7 +131071,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (156 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131513,7 +131299,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (150 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (28 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131743,7 +131529,7 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (121 ms) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 51: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 51: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 51: All occupancies are one @@ -131975,13 +131761,13 @@ 51: The Gromos53a6 force field and the spce water model are used. 51: 51: --------- ETON ESAELP ------------ -51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (260 ms) -51: [----------] 20 tests from G53a6/Pdb2gmxTest (2982 ms total) +51: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) +51: [----------] 20 tests from G53a6/Pdb2gmxTest (550 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 40 tests from 2 test suites ran. (6667 ms total) +51: [==========] 40 tests from 2 test suites ran. (1042 ms total) 51: [ PASSED ] 40 tests. -51/87 Test #51: Pdb2gmx2Test .............................. Passed 6.74 sec +51/87 Test #51: Pdb2gmx2Test .............................. Passed 1.06 sec test 52 Start 52: Pdb2gmx3Test @@ -132081,7 +131867,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (138 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (27 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132175,7 +131961,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (127 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (430 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132265,7 +132051,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (159 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (313 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132357,7 +132143,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (226 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (382 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132451,7 +132237,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (628 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (756 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132545,7 +132331,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (209 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (307 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132642,7 +132428,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (174 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (606 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132735,7 +132521,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (189 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (141 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132830,7 +132616,7 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (250 ms) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (25 ms) 52: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -132927,8 +132713,8 @@ 52: The Amber99sb-ildn force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (507 ms) -52: [----------] 10 tests from Amber/Pdb2gmxTest (2612 ms total) +52: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (64 ms) +52: [----------] 10 tests from Amber/Pdb2gmxTest (3055 ms total) 52: 52: [----------] 1 test from AmberTip4p/Pdb2gmxTest 52: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -133006,8 +132792,8 @@ 52: The Amber99sb-ildn force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (72 ms) -52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (72 ms total) +52: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (11 ms) +52: [----------] 1 test from AmberTip4p/Pdb2gmxTest (11 ms total) 52: 52: [----------] 12 tests from Charmm/Pdb2gmxTest 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -133107,7 +132893,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (98 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133208,7 +132994,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (111 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133305,7 +133091,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (103 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133404,7 +133190,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (99 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133505,7 +133291,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (225 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133592,7 +133378,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (69 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (16 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133693,7 +133479,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (111 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133797,7 +133583,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (117 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133897,7 +133683,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (150 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -133999,7 +133785,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (126 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134103,7 +133889,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (286 ms) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 52: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134193,8 +133979,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (85 ms) -52: [----------] 12 tests from Charmm/Pdb2gmxTest (1588 ms total) +52: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (13 ms) +52: [----------] 12 tests from Charmm/Pdb2gmxTest (327 ms total) 52: 52: [----------] 8 tests from ChainSep/Pdb2gmxTest 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -134308,7 +134094,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (177 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (22 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134502,7 +134288,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (512 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (21 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134614,7 +134400,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (152 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134808,7 +134594,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (70 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -134926,7 +134712,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (65 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (20 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135164,7 +134950,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (64 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135270,7 +135056,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (62 ms) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (21 ms) 52: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135421,8 +135207,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (69 ms) -52: [----------] 8 tests from ChainSep/Pdb2gmxTest (1194 ms total) +52: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +52: [----------] 8 tests from ChainSep/Pdb2gmxTest (173 ms total) 52: 52: [----------] 4 tests from ChainChanges/Pdb2gmxTest 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -135566,7 +135352,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (44 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135708,7 +135494,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (56 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135850,7 +135636,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (111 ms) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 52: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -135992,8 +135778,8 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (87 ms) -52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (300 ms total) +52: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (16 ms) +52: [----------] 4 tests from ChainChanges/Pdb2gmxTest (62 ms total) 52: 52: [----------] 4 tests from Cyclic/Pdb2gmxTest 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -136250,7 +136036,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (1111 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (187 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -136337,7 +136123,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (280 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (47 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -136517,7 +136303,7 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (2413 ms) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (282 ms) 52: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -136604,13 +136390,13 @@ 52: The Charmm27 force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (365 ms) -52: [----------] 4 tests from Cyclic/Pdb2gmxTest (4172 ms total) +52: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (48 ms) +52: [----------] 4 tests from Cyclic/Pdb2gmxTest (566 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 39 tests from 6 test suites ran. (9941 ms total) +52: [==========] 39 tests from 6 test suites ran. (4198 ms total) 52: [ PASSED ] 39 tests. -52/87 Test #52: Pdb2gmx3Test .............................. Passed 10.02 sec +52/87 Test #52: Pdb2gmx3Test .............................. Passed 4.21 sec test 53 Start 53: CorrelationsTest @@ -136621,26 +136407,26 @@ 53: [----------] Global test environment set-up. 53: [----------] 10 tests from AutocorrTest 53: [ RUN ] AutocorrTest.EacNormal -53: [ OK ] AutocorrTest.EacNormal (165 ms) +53: [ OK ] AutocorrTest.EacNormal (27 ms) 53: [ RUN ] AutocorrTest.EacNoNormalize -53: [ OK ] AutocorrTest.EacNoNormalize (77 ms) +53: [ OK ] AutocorrTest.EacNoNormalize (21 ms) 53: [ RUN ] AutocorrTest.EacCos -53: [ OK ] AutocorrTest.EacCos (172 ms) +53: [ OK ] AutocorrTest.EacCos (40 ms) 53: [ RUN ] AutocorrTest.EacVector -53: [ OK ] AutocorrTest.EacVector (240 ms) +53: [ OK ] AutocorrTest.EacVector (70 ms) 53: [ RUN ] AutocorrTest.EacRcross 53: [ OK ] AutocorrTest.EacRcross (1 ms) 53: [ RUN ] AutocorrTest.EacP0 -53: [ OK ] AutocorrTest.EacP0 (256 ms) +53: [ OK ] AutocorrTest.EacP0 (63 ms) 53: [ RUN ] AutocorrTest.EacP1 -53: [ OK ] AutocorrTest.EacP1 (239 ms) +53: [ OK ] AutocorrTest.EacP1 (62 ms) 53: [ RUN ] AutocorrTest.EacP2 -53: [ OK ] AutocorrTest.EacP2 (471 ms) +53: [ OK ] AutocorrTest.EacP2 (128 ms) 53: [ RUN ] AutocorrTest.EacP3 -53: [ OK ] AutocorrTest.EacP3 (18 ms) +53: [ OK ] AutocorrTest.EacP3 (2 ms) 53: [ RUN ] AutocorrTest.EacP4 -53: [ OK ] AutocorrTest.EacP4 (238 ms) -53: [----------] 10 tests from AutocorrTest (1885 ms total) +53: [ OK ] AutocorrTest.EacP4 (66 ms) +53: [----------] 10 tests from AutocorrTest (486 ms total) 53: 53: [----------] 10 tests from ExpfitTest 53: [ RUN ] ExpfitTest.EffnEXP1 @@ -136648,22 +136434,22 @@ 53: [ RUN ] ExpfitTest.EffnEXP2 53: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 53: [ RUN ] ExpfitTest.EffnEXPEXP -53: [ OK ] ExpfitTest.EffnEXPEXP (10 ms) +53: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 53: [ RUN ] ExpfitTest.EffnEXP5 -53: [ OK ] ExpfitTest.EffnEXP5 (4 ms) +53: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 53: [ RUN ] ExpfitTest.EffnEXP7 -53: [ OK ] ExpfitTest.EffnEXP7 (32 ms) +53: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 53: [ RUN ] ExpfitTest.EffnEXP9 -53: [ OK ] ExpfitTest.EffnEXP9 (67 ms) +53: [ OK ] ExpfitTest.EffnEXP9 (7 ms) 53: [ RUN ] ExpfitTest.EffnERF -53: [ OK ] ExpfitTest.EffnERF (10 ms) +53: [ OK ] ExpfitTest.EffnERF (1 ms) 53: [ RUN ] ExpfitTest.EffnERREST -53: [ OK ] ExpfitTest.EffnERREST (2 ms) +53: [ OK ] ExpfitTest.EffnERREST (1 ms) 53: [ RUN ] ExpfitTest.EffnVAC -53: [ OK ] ExpfitTest.EffnVAC (30 ms) +53: [ OK ] ExpfitTest.EffnVAC (4 ms) 53: [ RUN ] ExpfitTest.EffnPRES -53: [ OK ] ExpfitTest.EffnPRES (44 ms) -53: [----------] 10 tests from ExpfitTest (205 ms total) +53: [ OK ] ExpfitTest.EffnPRES (8 ms) +53: [----------] 10 tests from ExpfitTest (27 ms total) 53: 53: [----------] 1 test from ManyAutocorrelationTest 53: [ RUN ] ManyAutocorrelationTest.Empty @@ -136671,9 +136457,9 @@ 53: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 21 tests from 3 test suites ran. (2113 ms total) +53: [==========] 21 tests from 3 test suites ran. (517 ms total) 53: [ PASSED ] 21 tests. -53/87 Test #53: CorrelationsTest .......................... Passed 2.20 sec +53/87 Test #53: CorrelationsTest .......................... Passed 0.53 sec test 54 Start 54: AnalysisDataUnitTests @@ -136684,31 +136470,31 @@ 54: [----------] Global test environment set-up. 54: [----------] 3 tests from AnalysisDataInitializationTest 54: [ RUN ] AnalysisDataInitializationTest.BasicInitialization -54: [ OK ] AnalysisDataInitializationTest.BasicInitialization (1 ms) +54: [ OK ] AnalysisDataInitializationTest.BasicInitialization (0 ms) 54: [ RUN ] AnalysisDataInitializationTest.ChecksMultiColumnModules 54: [ OK ] AnalysisDataInitializationTest.ChecksMultiColumnModules (0 ms) 54: [ RUN ] AnalysisDataInitializationTest.ChecksMultipointModules 54: [ OK ] AnalysisDataInitializationTest.ChecksMultipointModules (0 ms) -54: [----------] 3 tests from AnalysisDataInitializationTest (1 ms total) +54: [----------] 3 tests from AnalysisDataInitializationTest (0 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/0, where TypeParam = (anonymous namespace)::SimpleInputData 54: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (1 ms) +54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly -54: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (8 ms) +54: [ OK ] AnalysisDataCommonTest/0.CallsParallelModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly 54: [ OK ] AnalysisDataCommonTest/0.CallsMixedModulesCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/0.CallsColumnModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames -54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (1 ms) +54: [ OK ] AnalysisDataCommonTest/0.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.FullStorageWorks 54: [ OK ] AnalysisDataCommonTest/0.FullStorageWorks (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 54: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/0 (11 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -136720,14 +136506,14 @@ 54: [ RUN ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly 54: [ OK ] AnalysisDataCommonTest/1.CallsColumnModuleCorrectly (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames -54: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (4 ms) +54: [ OK ] AnalysisDataCommonTest/1.CallsModuleCorrectlyWithOutOfOrderFrames (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.FullStorageWorks 54: [ OK ] AnalysisDataCommonTest/1.FullStorageWorks (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData 54: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/1 (6 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 54: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly @@ -136745,8 +136531,8 @@ 54: [ RUN ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData 54: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks -54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (2 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/2 (5 ms total) +54: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) +54: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) 54: 54: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 54: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -136765,7 +136551,7 @@ 54: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 54: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 54: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -54: [----------] 8 tests from AnalysisDataCommonTest/3 (2 ms total) +54: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 54: 54: [----------] 4 tests from AnalysisArrayDataTest 54: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -136784,21 +136570,21 @@ 54: [ RUN ] AverageModuleTest.HandlesMultipointData 54: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 54: [ RUN ] AverageModuleTest.HandlesMultipleDataSets -54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (5 ms) +54: [ OK ] AverageModuleTest.HandlesMultipleDataSets (0 ms) 54: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 54: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeXAxis 54: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 54: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 54: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -54: [----------] 6 tests from AverageModuleTest (8 ms total) +54: [----------] 6 tests from AverageModuleTest (2 ms total) 54: 54: [----------] 2 tests from FrameAverageModuleTest 54: [ RUN ] FrameAverageModuleTest.BasicTest 54: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 54: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 54: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 2 tests from FrameAverageModuleTest (1 ms total) +54: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 54: 54: [----------] 7 tests from AnalysisHistogramSettingsTest 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -136806,7 +136592,7 @@ 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins 54: [ OK ] AnalysisHistogramSettingsTest.InitializesFromBinsWithIntegerBins (0 ms) 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount -54: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount (5 ms) +54: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCount (0 ms) 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth 54: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidth (0 ms) 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinCountAndIntegerBins @@ -136815,14 +136601,14 @@ 54: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithBinWidthAndIntegerBins (0 ms) 54: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange 54: [ OK ] AnalysisHistogramSettingsTest.InitializesFromRangeWithRoundedRange (0 ms) -54: [----------] 7 tests from AnalysisHistogramSettingsTest (5 ms total) +54: [----------] 7 tests from AnalysisHistogramSettingsTest (0 ms total) 54: 54: [----------] 2 tests from SimpleHistogramModuleTest 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (2 ms) +54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll 54: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) -54: [----------] 2 tests from SimpleHistogramModuleTest (3 ms total) +54: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) 54: 54: [----------] 3 tests from WeightedHistogramModuleTest 54: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly @@ -136831,16 +136617,16 @@ 54: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 54: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets 54: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from WeightedHistogramModuleTest (2 ms total) +54: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 54: 54: [----------] 3 tests from BinAverageModuleTest 54: [ RUN ] BinAverageModuleTest.ComputesCorrectly -54: [ OK ] BinAverageModuleTest.ComputesCorrectly (12 ms) +54: [ OK ] BinAverageModuleTest.ComputesCorrectly (0 ms) 54: [ RUN ] BinAverageModuleTest.ComputesCorrectlyWithAll 54: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 54: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 54: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from BinAverageModuleTest (14 ms total) +54: [----------] 3 tests from BinAverageModuleTest (1 ms total) 54: 54: [----------] 4 tests from AbstractAverageHistogramTest 54: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly @@ -136848,10 +136634,10 @@ 54: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 54: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (2 ms) +54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 54: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 54: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -54: [----------] 4 tests from AbstractAverageHistogramTest (5 ms total) +54: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 54: 54: [----------] 3 tests from LifetimeModuleTest 54: [ RUN ] LifetimeModuleTest.BasicTest @@ -136860,12 +136646,12 @@ 54: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 54: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 54: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -54: [----------] 3 tests from LifetimeModuleTest (1 ms total) +54: [----------] 3 tests from LifetimeModuleTest (0 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 69 tests from 14 test suites ran. (72 ms total) +54: [==========] 69 tests from 14 test suites ran. (15 ms total) 54: [ PASSED ] 69 tests. -54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.15 sec +54/87 Test #54: AnalysisDataUnitTests ..................... Passed 0.03 sec test 55 Start 55: CoordinateIOTests @@ -136886,8 +136672,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (13 ms) -55: [----------] 1 test from OutputSelectorDeathTest (13 ms total) +55: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +55: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 55: 55: [----------] 5 tests from TrajectoryFrameWriterTest 55: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -136901,7 +136687,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (3 ms) +55: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136913,7 +136699,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (2 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136925,7 +136711,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (12 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 55: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -136947,10 +136733,10 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (13 ms) +55: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (2 ms) 55: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 55: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -55: [----------] 5 tests from TrajectoryFrameWriterTest (32 ms total) +55: [----------] 5 tests from TrajectoryFrameWriterTest (6 ms total) 55: 55: [----------] 5 tests from OutputAdapterContainer 55: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -136999,7 +136785,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.RemovesExistingAtoms (9 ms) +55: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 55: [ RUN ] SetAtomsTest.AddsNewAtoms 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137011,7 +136797,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.AddsNewAtoms (2 ms) +55: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 55: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137023,7 +136809,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (13 ms) +55: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 55: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137035,7 +136821,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (2 ms) +55: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 55: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137047,8 +136833,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (3 ms) -55: [----------] 5 tests from SetAtomsTest (32 ms total) +55: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) +55: [----------] 5 tests from SetAtomsTest (6 ms total) 55: 55: [----------] 2 tests from SetBothTimeTest 55: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -137081,7 +136867,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (3 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137093,7 +136879,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (15 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137105,7 +136891,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (3 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137117,7 +136903,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (2 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137129,7 +136915,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (6 ms) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 55: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137141,8 +136927,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (3 ms) -55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (34 ms total) +55: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) +55: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (6 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -137156,7 +136942,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (2 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137168,7 +136954,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (3 ms) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137180,8 +136966,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) -55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (8 ms total) +55: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) +55: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (3 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -137214,7 +137000,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (6 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137236,7 +137022,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (5 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137258,7 +137044,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (5 ms) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (2 ms) 55: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137280,8 +137066,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (6 ms) -55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (24 ms total) +55: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (2 ms) +55: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (9 ms total) 55: 55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -137295,7 +137081,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (5 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137307,7 +137093,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (2 ms) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137319,8 +137105,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (3 ms) -55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (11 ms total) +55: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) +55: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (3 ms total) 55: 55: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -137343,7 +137129,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (2 ms) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137355,8 +137141,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (2 ms) -55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (4 ms total) +55: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +55: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (2 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -137381,7 +137167,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (4 ms) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137393,8 +137179,8 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (2 ms) -55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (7 ms total) +55: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +55: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (2 ms total) 55: 55: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 55: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -137419,7 +137205,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (4 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137431,7 +137217,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (2 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137443,7 +137229,7 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (2 ms) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 55: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 55: 55: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -137455,13 +137241,13 @@ 55: be removed in a future GROMACS version. Please, consider 55: using another file format for your input. 55: -55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (3 ms) -55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (12 ms total) +55: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) +55: [----------] 4 tests from ModuleSupported/NoOptionalOutput (4 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 67 tests from 20 test suites ran. (182 ms total) +55: [==========] 67 tests from 20 test suites ran. (49 ms total) 55: [ PASSED ] 67 tests. -55/87 Test #55: CoordinateIOTests ......................... Passed 0.34 sec +55/87 Test #55: CoordinateIOTests ......................... Passed 0.06 sec test 56 Start 56: TrajectoryAnalysisUnitTests @@ -137483,7 +137269,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesSimpleAngles (4 ms) +56: [ OK ] AngleModuleTest.ComputesSimpleAngles (2 ms) 56: [ RUN ] AngleModuleTest.ComputesDihedrals 56: Analyzed topology coordinates 56: @@ -137509,7 +137295,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (7 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 56: Analyzed topology coordinates 56: @@ -137522,7 +137308,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (2 ms) +56: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 56: Analyzed topology coordinates 56: @@ -137548,7 +137334,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (11 ms) +56: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 56: Reading frames from gro file 'Test system for different angles', 33 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -137563,7 +137349,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (2 ms) +56: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 56: [ RUN ] AngleModuleTest.ComputesMultipleAngles 56: Analyzed topology coordinates 56: @@ -137589,7 +137375,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesDynamicSelections (7 ms) +56: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 56: Analyzed topology coordinates 56: @@ -137602,7 +137388,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (7 ms) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 56: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 56: Analyzed topology coordinates 56: @@ -137615,8 +137401,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (2 ms) -56: [----------] 11 tests from AngleModuleTest (51 ms total) +56: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) +56: [----------] 11 tests from AngleModuleTest (15 ms total) 56: 56: [----------] 5 tests from ClustsizeTest 56: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -137627,7 +137413,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 2, cmax: 4, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (29 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 56: [ RUN ] ClustsizeTest.NoMolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 56: There is one group in the index @@ -137636,7 +137422,7 @@ 56: Total number of atoms in clusters = 24 56: cmid: 1, cmax: 6, max_size: 6 56: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (80 ms) +56: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolDefaultCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137645,7 +137431,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (19 ms) +56: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (2 ms) 56: [ RUN ] ClustsizeTest.MolShortCutoff 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137654,7 +137440,7 @@ 56: Total number of atoms in clusters = 8 56: cmid: 1, cmax: 6, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 -56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (19 ms) +56: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (1 ms) 56: [ RUN ] ClustsizeTest.MolCSize 56: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137664,7 +137450,7 @@ 56: cmid: 2, cmax: 4, max_size: 2 56: 50%100%cmid: 2, cmax: 6, max_size: 2 56: 50%100%[ OK ] ClustsizeTest.MolCSize (2 ms) -56: [----------] 5 tests from ClustsizeTest (151 ms total) +56: [----------] 5 tests from ClustsizeTest (9 ms total) 56: 56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp @@ -137696,10 +137482,10 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (19 ms) +56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 56: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory 56: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) -56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (22 ms total) +56: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (2 ms total) 56: 56: [----------] 4 tests from ConvertTrjModuleTest 56: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -137707,20 +137493,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (40 ms) +56: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (6 ms) 56: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (43 ms) +56: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (5 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 -56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (6 ms) +56: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 56: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -137728,7 +137514,7 @@ 56: Reading frame 1 time 0.000 Last frame 1 time 0.000 56: Analyzed 2 frames, last time 0.000 56: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) -56: [----------] 4 tests from ConvertTrjModuleTest (92 ms total) +56: [----------] 4 tests from ConvertTrjModuleTest (13 ms total) 56: 56: [----------] 6 tests from DistanceModuleTest 56: [ RUN ] DistanceModuleTest.ComputesDistances @@ -137747,7 +137533,7 @@ 56: Number of samples: 5 56: Average distance: 1.43246 nm 56: Standard deviation: 0.96700 nm -56: [ OK ] DistanceModuleTest.ComputesDistances (21 ms) +56: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 56: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 56: Analyzed topology coordinates 56: @@ -137768,7 +137554,7 @@ 56: Number of samples: 4 56: Average distance: 1.81066 nm 56: Standard deviation: 0.79289 nm -56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (2 ms) +56: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 56: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 56: Analyzed topology coordinates 56: @@ -137785,7 +137571,7 @@ 56: Number of samples: 3 56: Average distance: 1.72076 nm 56: Standard deviation: 1.24839 nm -56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (4 ms) +56: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 56: Analyzed topology coordinates 56: @@ -137802,7 +137588,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (29 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 56: Analyzed topology coordinates 56: @@ -137819,7 +137605,7 @@ 56: Number of samples: 2 56: Average distance: 1.00000 nm 56: Standard deviation: 0.00000 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (27 ms) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 56: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 56: Analyzed topology coordinates 56: @@ -137836,8 +137622,8 @@ 56: Number of samples: 10 56: Average distance: 1.82913 nm 56: Standard deviation: 0.78478 nm -56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (30 ms) -56: [----------] 6 tests from DistanceModuleTest (135 ms total) +56: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) +56: [----------] 6 tests from DistanceModuleTest (14 ms total) 56: 56: [----------] 2 tests from ExtractClusterModuleTest 56: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -137845,13 +137631,13 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (8 ms) +56: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (2 ms) 56: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 56: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 56: Analyzed 26 frames, last time 0.050 56: There are 8 clusters containing 26 structures, highest framenr is 25 -56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (20 ms) -56: [----------] 2 tests from ExtractClusterModuleTest (29 ms total) +56: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) +56: [----------] 2 tests from ExtractClusterModuleTest (5 ms total) 56: 56: [----------] 2 tests from FreeVolumeModuleTest 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -137917,7 +137703,7 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 56: Fractional free volume 0.194 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (281 ms) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (47 ms) 56: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -137971,8 +137757,8 @@ 56: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 56: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 56: Fractional free volume 0.200 +/- 0.000 -56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (92 ms) -56: [----------] 2 tests from FreeVolumeModuleTest (374 ms total) +56: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (52 ms) +56: [----------] 2 tests from FreeVolumeModuleTest (99 ms total) 56: 56: [----------] 11 tests from MsdModuleTest 56: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -137988,7 +137774,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (8 ms) +56: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 56: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -138002,7 +137788,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (4 ms) +56: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) 56: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 56: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 56: Analyzed 10 frames, last time 9.000 @@ -138042,7 +137828,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] MsdModuleTest.roundingFail (2 ms) +56: [ OK ] MsdModuleTest.roundingFail (1 ms) 56: [ RUN ] MsdModuleTest.multipleGroupsWork 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -138082,7 +137868,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 2133683183 +56: Setting the LD random seed to -84711457 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138109,7 +137895,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.multipleGroupsWork (98 ms) +56: [ OK ] MsdModuleTest.multipleGroupsWork (17 ms) 56: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 56: [ RUN ] MsdModuleTest.trestartGreaterThanDt 56: @@ -138148,7 +137934,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -59009306 +56: Setting the LD random seed to -36241665 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138175,7 +137961,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.trestartGreaterThanDt (120 ms) +56: [ OK ] MsdModuleTest.trestartGreaterThanDt (16 ms) 56: [ RUN ] MsdModuleTest.molTest 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -138213,7 +137999,7 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -153097217 +56: Setting the LD random seed to -1157704711 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138240,7 +138026,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.molTest (98 ms) +56: [ OK ] MsdModuleTest.molTest (16 ms) 56: [ RUN ] MsdModuleTest.beginFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -138280,7 +138066,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -1988125249 +56: Setting the LD random seed to 1595391994 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138307,7 +138093,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.beginFit (142 ms) +56: [ OK ] MsdModuleTest.beginFit (15 ms) 56: [ RUN ] MsdModuleTest.endFit 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -138347,7 +138133,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to 1843396603 +56: Setting the LD random seed to -24774669 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138374,7 +138160,7 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.endFit (106 ms) +56: [ OK ] MsdModuleTest.endFit (16 ms) 56: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -138417,7 +138203,7 @@ 56: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 56: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 56: Analyzed 21 frames, last time 40.000 -56: Setting the LD random seed to -541593604 +56: Setting the LD random seed to -1115177105 56: 56: Generated 2145 of the 2145 non-bonded parameter combinations 56: @@ -138444,8 +138230,8 @@ 56: Note that mdrun will redetermine rlist based on the actual pair-list setup 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (82 ms) -56: [----------] 11 tests from MsdModuleTest (675 ms total) +56: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (15 ms) +56: [----------] 11 tests from MsdModuleTest (107 ms total) 56: 56: [----------] 9 tests from PairDistanceModuleTest 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -138460,7 +138246,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (12 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 56: Analyzed topology coordinates 56: @@ -138473,7 +138259,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (13 ms) +56: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138486,7 +138272,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (3 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 56: Analyzed topology coordinates 56: @@ -138499,7 +138285,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (15 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138512,7 +138298,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (12 ms) +56: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138525,7 +138311,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 56: Analyzed topology coordinates 56: @@ -138538,7 +138324,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (12 ms) +56: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 56: Analyzed topology coordinates 56: @@ -138551,7 +138337,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (11 ms) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 56: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 56: Analyzed topology coordinates 56: @@ -138564,8 +138350,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (3 ms) -56: [----------] 9 tests from PairDistanceModuleTest (91 ms total) +56: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) +56: [----------] 9 tests from PairDistanceModuleTest (13 ms total) 56: 56: [----------] 5 tests from RdfModuleTest 56: [ RUN ] RdfModuleTest.BasicTest @@ -138580,12 +138366,12 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.BasicTest (46 ms) +56: [ OK ] RdfModuleTest.BasicTest (12 ms) 56: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 56: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 56: Reading frame 0 time 0.000 Last frame 0 time 0.000 56: Analyzed 1 frames, last time 0.000 -56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (39 ms) +56: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 56: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 56: Analyzed topology coordinates 56: @@ -138598,7 +138384,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (73 ms) +56: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (12 ms) 56: [ RUN ] RdfModuleTest.CalculatesSurf 56: Analyzed topology coordinates 56: @@ -138611,7 +138397,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesSurf (30 ms) +56: [ OK ] RdfModuleTest.CalculatesSurf (5 ms) 56: [ RUN ] RdfModuleTest.CalculatesXY 56: Analyzed topology coordinates 56: @@ -138624,8 +138410,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] RdfModuleTest.CalculatesXY (59 ms) -56: [----------] 5 tests from RdfModuleTest (250 ms total) +56: [ OK ] RdfModuleTest.CalculatesXY (14 ms) +56: [----------] 5 tests from RdfModuleTest (55 ms total) 56: 56: [----------] 5 tests from SasaModuleTest 56: [ RUN ] SasaModuleTest.BasicTest @@ -138670,7 +138456,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.BasicTest (52 ms) +56: [ OK ] SasaModuleTest.BasicTest (5 ms) 56: [ RUN ] SasaModuleTest.HandlesSelectedResidues 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138713,7 +138499,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesSelectedResidues (27 ms) +56: [ OK ] SasaModuleTest.HandlesSelectedResidues (4 ms) 56: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138756,7 +138542,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (6 ms) +56: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (3 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138799,7 +138585,7 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (27 ms) +56: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (4 ms) 56: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 56: 56: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -138842,8 +138628,8 @@ 56: -------- -------- --- Thank You --- -------- -------- 56: 56: Analyzed topology coordinates -56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (27 ms) -56: [----------] 5 tests from SasaModuleTest (153 ms total) +56: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +56: [----------] 5 tests from SasaModuleTest (23 ms total) 56: 56: [----------] 8 tests from SelectModuleTest 56: [ RUN ] SelectModuleTest.BasicTest @@ -138860,7 +138646,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.BasicTest (17 ms) +56: [ OK ] SelectModuleTest.BasicTest (2 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138875,7 +138661,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (12 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 56: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138890,7 +138676,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (15 ms) +56: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) 56: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138905,7 +138691,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (16 ms) +56: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 56: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -138920,7 +138706,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (13 ms) +56: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (6 ms) 56: [ RUN ] SelectModuleTest.NormalizesSizes 56: Analyzed topology coordinates 56: @@ -138933,7 +138719,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.NormalizesSizes (10 ms) +56: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 56: [ RUN ] SelectModuleTest.WritesResidueNumbers 56: Analyzed topology coordinates 56: @@ -138946,7 +138732,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueNumbers (6 ms) +56: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 56: [ RUN ] SelectModuleTest.WritesResidueIndices 56: Analyzed topology coordinates 56: @@ -138959,16 +138745,16 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] SelectModuleTest.WritesResidueIndices (6 ms) -56: [----------] 8 tests from SelectModuleTest (105 ms total) +56: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +56: [----------] 8 tests from SelectModuleTest (18 ms total) 56: 56: [----------] 10 tests from SurfaceAreaTest 56: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 56: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 56: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius -56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (1 ms) +56: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints12 56: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 56: [ RUN ] SurfaceAreaTest.SurfacePoints32 @@ -138980,10 +138766,10 @@ 56: [ RUN ] SurfaceAreaTest.Computes100Points 56: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (1 ms) 56: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) -56: [----------] 10 tests from SurfaceAreaTest (12 ms total) +56: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (1 ms) +56: [----------] 10 tests from SurfaceAreaTest (6 ms total) 56: 56: [----------] 4 tests from TopologyInformation 56: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -138999,7 +138785,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithGroFile (3 ms) +56: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 56: [ RUN ] TopologyInformation.WorksWithPdbFile 56: 56: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -139011,7 +138797,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TopologyInformation.WorksWithPdbFile (2 ms) +56: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 56: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 56: 56: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -139045,7 +138831,7 @@ 56: There were 4 NOTEs 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -56: Setting the LD random seed to -1113866297 +56: Setting the LD random seed to -69534225 56: 56: Generated 330891 of the 330891 non-bonded parameter combinations 56: @@ -139057,8 +138843,8 @@ 56: Analysing Protein... 56: 56: This run will generate roughly 0 Mb of data -56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (881 ms) -56: [----------] 4 tests from TopologyInformation (888 ms total) +56: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (271 ms) +56: [----------] 4 tests from TopologyInformation (273 ms total) 56: 56: [----------] 4 tests from TrajectoryModuleTest 56: [ RUN ] TrajectoryModuleTest.BasicTest @@ -139075,7 +138861,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.BasicTest (4 ms) +56: [ OK ] TrajectoryModuleTest.BasicTest (2 ms) 56: [ RUN ] TrajectoryModuleTest.PlotsXOnly 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -139090,7 +138876,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.PlotsXOnly (5 ms) +56: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -139105,7 +138891,7 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (3 ms) +56: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (2 ms) 56: [ RUN ] TrajectoryModuleTest.HandlesNoForces 56: Reading frames from gro file 'Test system', 15 atoms. 56: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -139120,8 +138906,8 @@ 56: be removed in a future GROMACS version. Please, consider 56: using another file format for your input. 56: -56: [ OK ] TrajectoryModuleTest.HandlesNoForces (5 ms) -56: [----------] 4 tests from TrajectoryModuleTest (20 ms total) +56: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +56: [----------] 4 tests from TrajectoryModuleTest (8 ms total) 56: 56: [----------] 5 tests from UnionFinderTest 56: [ RUN ] UnionFinderTest.WorksEmpty @@ -139174,7 +138960,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139207,7 +138993,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139240,7 +139026,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (14 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139273,7 +139059,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139306,7 +139092,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139339,7 +139125,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (55 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139372,7 +139158,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (86 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139405,7 +139191,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139438,7 +139224,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (133 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139471,7 +139257,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (121 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139504,7 +139290,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (123 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139537,7 +139323,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (137 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139570,7 +139356,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (139 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139603,7 +139389,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (148 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139636,7 +139422,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (140 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (16 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139669,7 +139455,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (101 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139702,7 +139488,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (88 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139735,7 +139521,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (92 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139768,7 +139554,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139801,7 +139587,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139834,7 +139620,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139867,7 +139653,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139900,7 +139686,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -139933,7 +139719,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139964,7 +139750,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (58 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -139995,7 +139781,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (52 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -140026,7 +139812,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (58 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -140057,7 +139843,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (50 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -140088,7 +139874,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -140119,7 +139905,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -140150,7 +139936,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (27 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -140181,7 +139967,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (263 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140214,7 +140000,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140247,7 +140033,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (45 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140280,7 +140066,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140313,7 +140099,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (15 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140346,7 +140132,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140379,7 +140165,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (13 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140412,7 +140198,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (16 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140445,7 +140231,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140476,7 +140262,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (39 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140507,7 +140293,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140538,7 +140324,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140569,7 +140355,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (44 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140600,7 +140386,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140631,7 +140417,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140662,7 +140448,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -140693,7 +140479,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140724,7 +140510,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140755,7 +140541,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (18 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140786,7 +140572,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (20 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140817,7 +140603,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140848,7 +140634,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140879,7 +140665,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140910,7 +140696,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -140941,7 +140727,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -140974,7 +140760,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (50 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141007,7 +140793,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (57 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141040,7 +140826,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (50 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141073,7 +140859,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (52 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141106,7 +140892,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141139,7 +140925,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (95 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141172,7 +140958,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (63 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141205,7 +140991,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141238,7 +141024,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141271,7 +141057,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (48 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141304,7 +141090,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (49 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141337,7 +141123,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141370,7 +141156,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (89 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141403,7 +141189,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (93 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141436,7 +141222,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (96 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141469,7 +141255,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (88 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141500,7 +141286,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141531,7 +141317,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (57 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141562,7 +141348,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (65 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141593,7 +141379,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (52 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141624,7 +141410,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (67 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141655,7 +141441,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (64 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141686,7 +141472,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (52 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -141717,7 +141503,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (60 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141750,7 +141536,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (88 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141783,7 +141569,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141816,7 +141602,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141849,7 +141635,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141882,7 +141668,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (95 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141915,7 +141701,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (89 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141948,7 +141734,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (92 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -141981,7 +141767,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (130 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142014,7 +141800,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142047,7 +141833,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142080,7 +141866,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142113,7 +141899,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (94 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142146,7 +141932,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142179,7 +141965,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (78 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142212,7 +141998,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (85 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142245,7 +142031,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142278,7 +142064,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142311,7 +142097,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (77 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142344,7 +142130,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (104 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142377,7 +142163,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142410,7 +142196,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (111 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142443,7 +142229,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (89 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142476,7 +142262,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (121 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142509,7 +142295,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142542,7 +142328,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (98 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142575,7 +142361,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (99 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142608,7 +142394,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (108 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142641,7 +142427,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (108 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142674,7 +142460,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (96 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142707,7 +142493,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (90 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142740,7 +142526,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142773,7 +142559,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (107 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142806,7 +142592,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (56 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142839,7 +142625,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142872,7 +142658,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142905,7 +142691,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142938,7 +142724,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (67 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -142971,7 +142757,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (104 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143004,7 +142790,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143037,7 +142823,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143070,7 +142856,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (345 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143103,7 +142889,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (285 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143136,7 +142922,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (260 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143169,7 +142955,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (186 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143202,7 +142988,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (202 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143235,7 +143021,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (209 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143268,7 +143054,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (199 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (48 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143301,7 +143087,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (206 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143334,7 +143120,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143367,7 +143153,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (54 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143400,7 +143186,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (33 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143433,7 +143219,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143466,7 +143252,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143499,7 +143285,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143532,7 +143318,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143565,7 +143351,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (23 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143598,7 +143384,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143631,7 +143417,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143664,7 +143450,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143697,7 +143483,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143730,7 +143516,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143763,7 +143549,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143796,7 +143582,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143829,7 +143615,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143862,7 +143648,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143895,7 +143681,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143928,7 +143714,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143961,7 +143747,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -143994,7 +143780,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (40 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144027,7 +143813,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (61 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144060,7 +143846,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (51 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144093,7 +143879,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144126,7 +143912,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144159,7 +143945,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144192,7 +143978,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (90 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (135 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144225,7 +144011,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (73 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (267 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144258,7 +144044,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (81 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (251 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144291,7 +144077,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (86 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (378 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144324,7 +144110,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (87 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (306 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -144357,8 +144143,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (84 ms) -56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (11678 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (20 ms) +56: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (3816 ms total) 56: 56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -144391,7 +144177,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (158 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (36 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144422,7 +144208,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (204 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (60 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144453,7 +144239,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (222 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (35 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144484,7 +144270,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (186 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (195 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144515,7 +144301,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (160 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (136 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144546,7 +144332,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (242 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (249 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144577,7 +144363,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (228 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (154 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -144608,7 +144394,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (232 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144639,7 +144425,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144670,7 +144456,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144701,7 +144487,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (82 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144732,7 +144518,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144763,7 +144549,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144794,7 +144580,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (80 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144825,7 +144611,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (81 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -144856,7 +144642,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (82 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144887,7 +144673,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144918,7 +144704,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (62 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144949,7 +144735,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (63 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -144980,7 +144766,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (93 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -145011,7 +144797,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (58 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (167 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -145042,7 +144828,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (71 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (144 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -145073,7 +144859,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (58 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -145104,8 +144890,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (57 ms) -56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (2792 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms) +56: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (1466 ms total) 56: 56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -145140,7 +144926,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145173,7 +144959,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (42 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145206,7 +144992,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (43 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145239,7 +145025,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (6 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145272,7 +145058,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (99 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145305,7 +145091,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (104 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145338,7 +145124,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (99 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (15 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145371,7 +145157,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (98 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (14 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145404,7 +145190,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (112 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145437,7 +145223,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (125 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145470,7 +145256,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (168 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145503,7 +145289,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (119 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145534,7 +145320,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (169 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145565,7 +145351,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (165 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145596,7 +145382,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (134 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 56: Last frame 0 time 0.000 @@ -145627,7 +145413,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (101 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (23 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145660,7 +145446,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145693,7 +145479,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (24 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145726,7 +145512,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (5 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -145759,7 +145545,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (4 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145790,7 +145576,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145821,7 +145607,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (41 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145852,7 +145638,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (38 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 56: Last frame 0 time 0.000 @@ -145883,7 +145669,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (50 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145914,7 +145700,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (34 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145945,7 +145731,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (70 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -145976,7 +145762,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (47 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 56: Last frame 0 time 0.000 @@ -146007,7 +145793,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146040,7 +145826,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (180 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146073,7 +145859,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (196 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (25 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146106,7 +145892,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (226 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (24 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146139,7 +145925,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (166 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (26 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146172,7 +145958,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (59 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (21 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146205,7 +145991,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (50 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146238,7 +146024,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (75 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146271,7 +146057,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (118 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146302,7 +146088,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (91 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146333,7 +146119,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (86 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146364,7 +146150,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 56: Last frame 0 time 0.000 @@ -146395,7 +146181,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (76 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146428,7 +146214,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (125 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (19 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146461,7 +146247,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (130 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146494,7 +146280,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (124 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146527,7 +146313,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (130 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (20 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146560,7 +146346,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (89 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146593,7 +146379,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (76 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146626,7 +146412,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (97 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146659,7 +146445,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146692,7 +146478,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (74 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146725,7 +146511,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (67 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146758,7 +146544,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (58 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146791,7 +146577,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146824,7 +146610,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146857,7 +146643,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (37 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146890,7 +146676,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (30 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146923,7 +146709,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (32 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146956,7 +146742,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (19 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -146989,7 +146775,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147022,7 +146808,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (21 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (8 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147055,7 +146841,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (17 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (7 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147088,7 +146874,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (101 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147121,7 +146907,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (108 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (46 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147154,7 +146940,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (111 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (47 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147187,7 +146973,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (103 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (45 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147220,7 +147006,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (25 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147253,7 +147039,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (36 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147286,7 +147072,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (22 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147319,7 +147105,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (28 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (9 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147352,7 +147138,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (27 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147385,7 +147171,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147418,7 +147204,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147451,7 +147237,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (35 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147484,7 +147270,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147517,7 +147303,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (29 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147550,7 +147336,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (26 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147583,7 +147369,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (46 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (12 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147616,7 +147402,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (76 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147649,7 +147435,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (86 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (18 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147682,7 +147468,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (79 ms) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (17 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 56: WARNING: all CONECT records are ignored 56: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -147715,8 +147501,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (83 ms) -56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (5994 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (18 ms) +56: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (1250 ms total) 56: 56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -147749,7 +147535,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (167 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147780,7 +147566,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (181 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147811,7 +147597,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (222 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (38 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 56: Last frame 0 time 0.000 @@ -147842,7 +147628,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (221 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (37 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147873,7 +147659,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (94 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147904,7 +147690,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (31 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147935,7 +147721,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (84 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 56: Last frame 0 time 0.000 @@ -147966,7 +147752,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (77 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (13 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -147997,7 +147783,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (66 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -148028,7 +147814,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (68 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (10 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -148059,7 +147845,7 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (58 ms) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (11 ms) 56: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 56: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 56: Last frame 0 time 500.000 @@ -148090,8 +147876,8 @@ 56: Journal of Chemical Information and Modeling 0 (2024) pp. 0 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (42 ms) -56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (1319 ms total) +56: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (10 ms) +56: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (247 ms total) 56: 56: [----------] 3 tests from GyrateTests/GyrateModuleTest 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -148099,20 +147885,20 @@ 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (19 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (22 ms) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (4 ms) 56: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 -56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (23 ms) -56: [----------] 3 tests from GyrateTests/GyrateModuleTest (65 ms total) +56: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) +56: [----------] 3 tests from GyrateTests/GyrateModuleTest (13 ms total) 56: 56: [----------] 6 tests from HBondTests/HbondModuleTest 56: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -148121,21 +147907,21 @@ 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/0 (43 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/0 (7 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/1 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/1 (43 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/1 (7 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/2 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/2 (166 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/2 (35 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/3 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -148143,22 +147929,22 @@ 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 56: Merging hbonds with Acceptor and Donor swapped -56: [ OK ] HBondTests/HbondModuleTest.Works/3 (114 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/3 (34 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/4 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/4 (136 ms) +56: [ OK ] HBondTests/HbondModuleTest.Works/4 (32 ms) 56: [ RUN ] HBondTests/HbondModuleTest.Works/5 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 56: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 56: Analyzed 2 frames, last time 10.000 56: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -56: [ OK ] HBondTests/HbondModuleTest.Works/5 (91 ms) -56: [----------] 6 tests from HBondTests/HbondModuleTest (669 ms total) +56: [ OK ] HBondTests/HbondModuleTest.Works/5 (32 ms) +56: [----------] 6 tests from HBondTests/HbondModuleTest (166 ms total) 56: 56: [----------] 4 tests from MoleculeTests/ScatteringModule 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -148183,7 +147969,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (16 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -148213,7 +147999,7 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (793 ms) +56: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (187 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -148236,7 +148022,7 @@ 56: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (28 ms) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 56: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 56: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 56: Last frame 0 time 0.000 @@ -148266,16 +148052,16 @@ 56: Acta Cryst. A 24 (1968) pp. 321 56: -------- -------- --- Thank You --- -------- -------- 56: -56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (191 ms) -56: [----------] 4 tests from MoleculeTests/ScatteringModule (1036 ms total) +56: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (42 ms) +56: [----------] 4 tests from MoleculeTests/ScatteringModule (242 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 385 tests from 24 test suites ran. (26610 ms total) +56: [==========] 385 tests from 24 test suites ran. (7872 ms total) 56: [ PASSED ] 385 tests. 56: 56: YOU HAVE 1 DISABLED TEST 56: -56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 26.72 sec +56/87 Test #56: TrajectoryAnalysisUnitTests ............... Passed 7.89 sec test 57 Start 57: EnergyAnalysisUnitTests @@ -148300,8 +148086,8 @@ 57: 57: 57: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -57: [ OK ] DhdlTest.ExtractDhdl (24 ms) -57: [----------] 1 test from DhdlTest (24 ms total) +57: [ OK ] DhdlTest.ExtractDhdl (4 ms) +57: [----------] 1 test from DhdlTest (4 ms total) 57: 57: [----------] 1 test from OriresTest 57: [ RUN ] OriresTest.ExtractOrires @@ -148312,8 +148098,8 @@ 57: End your selection with 0 57: Selecting all 7 orientation restraints 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -57: [ OK ] OriresTest.ExtractOrires (25 ms) -57: [----------] 1 test from OriresTest (26 ms total) +57: [ OK ] OriresTest.ExtractOrires (5 ms) +57: [----------] 1 test from OriresTest (5 ms total) 57: 57: [----------] 5 tests from EnergyTest 57: [ RUN ] EnergyTest.ExtractEnergy @@ -148344,7 +148130,7 @@ 57: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -57: [ OK ] EnergyTest.ExtractEnergy (11 ms) +57: [ OK ] EnergyTest.ExtractEnergy (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyByNumber 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -148373,7 +148159,7 @@ 57: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 57: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 57: Pres. DC -268.49 3 8.52175 13.2804 (bar) -57: [ OK ] EnergyTest.ExtractEnergyByNumber (2 ms) +57: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyMixed 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: @@ -148403,7 +148189,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 57: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -57: [ OK ] EnergyTest.ExtractEnergyMixed (2 ms) +57: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 57: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 57: @@ -148458,8 +148244,8 @@ 57: ------------------------------------------------------------------------------- 57: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 57: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (5 ms) -57: [----------] 5 tests from EnergyTest (21 ms total) +57: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) +57: [----------] 5 tests from EnergyTest (5 ms total) 57: 57: [----------] 2 tests from ViscosityTest 57: [ RUN ] ViscosityTest.EinsteinViscosity @@ -148485,7 +148271,7 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosity (379 ms) +57: [ OK ] ViscosityTest.EinsteinViscosity (39 ms) 57: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 57: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 57: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -148509,13 +148295,13 @@ 57: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 57: 57: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (320 ms) -57: [----------] 2 tests from ViscosityTest (700 ms total) +57: [ OK ] ViscosityTest.EinsteinViscosityIntegral (34 ms) +57: [----------] 2 tests from ViscosityTest (74 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 11 tests from 5 test suites ran. (773 ms total) +57: [==========] 11 tests from 5 test suites ran. (90 ms total) 57: [ PASSED ] 11 tests. -57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.84 sec +57/87 Test #57: EnergyAnalysisUnitTests ................... Passed 0.10 sec test 58 Start 58: ToolUnitTests @@ -148555,7 +148341,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to 1342152703 +58: Setting the LD random seed to -67121195 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -148583,7 +148369,7 @@ 58: comm-mode = Linear 58: nstcomm = 100 58: bd-fric = 0 -58: ld-seed = 1342152703 +58: ld-seed = -67121195 58: emtol = 10 58: emstep = 0.01 58: niter = 20 @@ -151484,12 +151270,12 @@ 58: Compressed X: 156 (total 156 atoms) 58: Or. Res. Fit: 156 (total 156 atoms) 58: QMMM : 156 (total 156 atoms) -58: [ OK ] DumpTest.WorksWithTpr (122 ms) +58: [ OK ] DumpTest.WorksWithTpr (4 ms) 58: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: [ OK ] DumpTest.WorksWithTprAndMdpWriting (1 ms) -58: [----------] 2 tests from DumpTest (124 ms total) +58: [----------] 2 tests from DumpTest (6 ms total) 58: 58: [----------] 3 tests from HelpwritingTest 58: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -151497,8 +151283,8 @@ 58: [ RUN ] HelpwritingTest.DumpWritesHelp 58: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 58: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp -58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (5 ms) -58: [----------] 3 tests from HelpwritingTest (6 ms total) +58: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) +58: [----------] 3 tests from HelpwritingTest (1 ms total) 58: 58: [----------] 7 tests from GmxMakeNdx 58: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -151528,7 +151314,7 @@ 58: 'ri': residue index 58: 58: > -58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (12 ms) +58: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (4 ms) 58: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 58: Going to read 1 old index file(s) 58: Deducing 22 atoms in the system from indices in the index file @@ -151562,7 +151348,7 @@ 58: Merged two groups with OR: 22 10 -> 22 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) +58: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 58: [ RUN ] GmxMakeNdx.HandlesNotProtein 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -151612,7 +151398,7 @@ 58: Group is empty 58: 58: > -58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (14 ms) +58: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 58: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 58: Going to read 1 old index file(s) 58: Deducing 6 atoms in the system from indices in the index file @@ -151653,7 +151439,7 @@ 58: Splitting group 1 'Water' into residues 58: 58: > -58: [ OK ] GmxMakeNdx.Splitres (10 ms) +58: [ OK ] GmxMakeNdx.Splitres (0 ms) 58: [ RUN ] GmxMakeNdx.Splitat 58: 58: Reading structure file @@ -151676,8 +151462,8 @@ 58: Splitting group 1 'Water' into atoms 58: 58: > -58: [ OK ] GmxMakeNdx.Splitat (1 ms) -58: [----------] 7 tests from GmxMakeNdx (42 ms total) +58: [ OK ] GmxMakeNdx.Splitat (0 ms) +58: [----------] 7 tests from GmxMakeNdx (8 ms total) 58: 58: [----------] 4 tests from ReportMethodsTest 58: @@ -151710,7 +151496,7 @@ 58: 58: 58: There were 4 NOTEs -58: Setting the LD random seed to -1076035611 +58: Setting the LD random seed to -167985729 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151728,7 +151514,7 @@ 58: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 58: [ RUN ] ReportMethodsTest.WritesCorrectInformation 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: [ OK ] ReportMethodsTest.WritesCorrectInformation (1 ms) +58: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 58: [ RUN ] ReportMethodsTest.ToolEndToEndTest 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: section: Methods @@ -151742,7 +151528,7 @@ 58: with a cut-off of 1 nm. 58: A single cut-off of 1.1 nm was used for Van der Waals interactions. 58: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -58: [----------] 4 tests from ReportMethodsTest (2 ms total) +58: [----------] 4 tests from ReportMethodsTest (0 ms total) 58: 58: [----------] 4 tests from ConvertTprTest 58: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -151781,7 +151567,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: Setting the LD random seed to -281042579 +58: Setting the LD random seed to 2128477951 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151829,7 +151615,7 @@ 58: Run end step 200000 58: Run end time 200 ps 58: -58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (1547 ms) +58: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (253 ms) 58: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -151864,7 +151650,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: Setting the LD random seed to 1859902861 +58: Setting the LD random seed to -66315 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151894,7 +151680,7 @@ 58: Run end step 100000 58: Run end time 100 ps 58: -58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (1052 ms) +58: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (257 ms) 58: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -151930,7 +151716,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Setting nsteps to 102 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: Setting the LD random seed to 1542717410 +58: Setting the LD random seed to 2109688317 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -151959,7 +151745,7 @@ 58: Run end step 102 58: Run end time 0.102 ps 58: -58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (1080 ms) +58: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (256 ms) 58: [ RUN ] ConvertTprTest.generateVelocitiesTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -151994,7 +151780,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) -58: Setting the LD random seed to -9707841 +58: Setting the LD random seed to 2111819165 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -152006,8 +151792,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] ConvertTprTest.generateVelocitiesTest (852 ms) -58: [----------] 4 tests from ConvertTprTest (4534 ms total) +58: [ OK ] ConvertTprTest.generateVelocitiesTest (270 ms) +58: [----------] 4 tests from ConvertTprTest (1038 ms total) 58: 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -152024,7 +151810,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (3 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -152054,7 +151840,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -152088,7 +151874,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -152102,7 +151888,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -152116,7 +151902,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -152180,7 +151966,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_pdb (1 ms) 58: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 58: Will write trr: Trajectory in portable xdr format 58: Group 0 ( System) has 6 elements @@ -152194,7 +151980,7 @@ 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: Select group for output 58: Selected 2: 'SecondWaterMolecule' -58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) +58: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (1 ms) 58: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (14 ms total) 58: 58: [----------] 30 tests from Works/TrjconvDumpTest @@ -152228,7 +152014,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_0_30 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -152250,7 +152036,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time_999999_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -152274,7 +152060,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (3 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -152300,7 +152086,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -152323,7 +152109,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time__1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -152394,7 +152180,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (3 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -152452,7 +152238,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time__1_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -152507,7 +152293,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_999999_00 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -152538,7 +152324,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (1 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -152549,7 +152335,7 @@ 58: 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. -58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (1 ms) +58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 (0 ms) 58: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 58: Will write trr: Trajectory in portable xdr format 58: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -152561,12 +152347,12 @@ 58: 58: Note that major changes are planned in future for trjconv, to improve usability and utility. 58: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (0 ms) -58: [----------] 30 tests from Works/TrjconvDumpTest (26 ms total) +58: [----------] 30 tests from Works/TrjconvDumpTest (27 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 62 tests from 7 test suites ran. (8073 ms total) +58: [==========] 62 tests from 7 test suites ran. (1640 ms total) 58: [ PASSED ] 62 tests. -58/87 Test #58: ToolUnitTests ............................. Passed 8.16 sec +58/87 Test #58: ToolUnitTests ............................. Passed 1.66 sec test 59 Start 59: FileIOTests @@ -152589,14 +152375,14 @@ 59: [----------] 1 test from StructureIOTest 59: [ RUN ] StructureIOTest.ReadTpsConfRetainsChainids 59: [ OK ] StructureIOTest.ReadTpsConfRetainsChainids (0 ms) -59: [----------] 1 test from StructureIOTest (1 ms total) +59: [----------] 1 test from StructureIOTest (0 ms total) 59: 59: [----------] 2 tests from FileMD5Test 59: [ RUN ] FileMD5Test.CanComputeMD5 -59: [ OK ] FileMD5Test.CanComputeMD5 (4 ms) +59: [ OK ] FileMD5Test.CanComputeMD5 (0 ms) 59: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 59: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -59: [----------] 2 tests from FileMD5Test (4 ms total) +59: [----------] 2 tests from FileMD5Test (1 ms total) 59: 59: [----------] 4 tests from FileTypeTest 59: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -152626,8 +152412,8 @@ 59: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 59: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 59: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (9 ms) -59: [----------] 4 tests from MrcDensityMap (10 ms total) +59: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +59: [----------] 4 tests from MrcDensityMap (1 ms total) 59: 59: [----------] 8 tests from MrcDensityMapHeaderTest 59: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -152733,14 +152519,14 @@ 59: 59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 -59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (5 ms) +59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 59: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 59: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (7 ms total) +59: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (1 ms total) 59: 59: [----------] 360 tests from FileTypeMatch/FileTypeTest 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -153022,7 +152808,7 @@ 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/138 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/138 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 -59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 (16 ms) +59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/139 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/140 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/140 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/141 @@ -153463,23 +153249,23 @@ 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 59: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 59: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -59: [----------] 360 tests from FileTypeMatch/FileTypeTest (20 ms total) +59: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 59: 59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (0 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 (6 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 -59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (13 ms) +59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/1 (0 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (1 ms) 59: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 59: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) -59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (16 ms total) +59: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (8 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 413 tests from 15 test suites ran. (62 ms total) +59: [==========] 413 tests from 15 test suites ran. (16 ms total) 59: [ PASSED ] 413 tests. -59/87 Test #59: FileIOTests ............................... Passed 0.18 sec +59/87 Test #59: FileIOTests ............................... Passed 0.04 sec test 60 Start 60: SelectionUnitTests @@ -153524,7 +153310,7 @@ 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesPositive (0 ms) 60: [ RUN ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative 60: [ OK ] IndexBlockTest.ChecksGroupForCompleteMoleculesNegative (0 ms) -60: [----------] 15 tests from IndexBlockTest (2 ms total) +60: [----------] 15 tests from IndexBlockTest (0 ms total) 60: 60: [----------] 11 tests from IndexMapTest 60: [ RUN ] IndexMapTest.InitializesAtomBlock @@ -153546,10 +153332,10 @@ 60: [ RUN ] IndexMapTest.MapsResidueBlocks 60: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 60: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask -60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (7 ms) +60: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 60: [ RUN ] IndexMapTest.HandlesMultipleRequests 60: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -60: [----------] 11 tests from IndexMapTest (10 ms total) +60: [----------] 11 tests from IndexMapTest (1 ms total) 60: 60: [----------] 3 tests from IndexGroupsAndNamesTest 60: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -153562,23 +153348,23 @@ 60: 60: [----------] 15 tests from NeighborhoodSearchTest 60: [ RUN ] NeighborhoodSearchTest.SimpleSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSearch (23 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearch (10 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (26 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (10 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchBox -60: [ OK ] NeighborhoodSearchTest.GridSearchBox (4 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (15 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (8 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (4 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (7 ms) +60: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (1 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (78 ms) +60: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 60: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 60: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -153588,16 +153374,16 @@ 60: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 60: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 60: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (5 ms) +60: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 60: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 60: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -60: [----------] 15 tests from NeighborhoodSearchTest (177 ms total) +60: [----------] 15 tests from NeighborhoodSearchTest (60 ms total) 60: 60: [----------] 13 tests from PositionCalculationTest 60: [ RUN ] PositionCalculationTest.ComputesAtomPositions -60: [ OK ] PositionCalculationTest.ComputesAtomPositions (2 ms) +60: [ OK ] PositionCalculationTest.ComputesAtomPositions (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex -60: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (1 ms) +60: [ OK ] PositionCalculationTest.ComputesAtomPositionsWithRepeatedIndex (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOGPositions 60: [ OK ] PositionCalculationTest.ComputesResidueCOGPositions (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesResidueCOMPositions @@ -153611,36 +153397,36 @@ 60: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax 60: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 60: [ RUN ] PositionCalculationTest.ComputesPositionMask -60: [ OK ] PositionCalculationTest.ComputesPositionMask (1 ms) +60: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms -60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (3 ms) +60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms2 60: [ OK ] PositionCalculationTest.HandlesFramesWithLessAtoms2 (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesIdenticalStaticCalculations 60: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 60: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 60: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -60: [----------] 13 tests from PositionCalculationTest (14 ms total) +60: [----------] 13 tests from PositionCalculationTest (1 ms total) 60: 60: [----------] 33 tests from SelectionCollectionTest 60: [ RUN ] SelectionCollectionTest.HandlesNoSelections 60: [ OK ] SelectionCollectionTest.HandlesNoSelections (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType -60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (1 ms) +60: [ OK ] SelectionCollectionTest.HandlesNoSelectionsWithDefaultPositionType (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesVelocityAndForceRequests -60: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (3 ms) +60: [ OK ] SelectionCollectionTest.HandlesVelocityAndForceRequests (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry -60: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (1 ms) +60: [ OK ] SelectionCollectionTest.HandlesForceRequestForCenterOfGeometry (0 ms) 60: [ RUN ] SelectionCollectionTest.ParsesSelectionsFromFile 60: [ OK ] SelectionCollectionTest.ParsesSelectionsFromFile (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesAtypicalWhitespace 60: [ OK ] SelectionCollectionTest.HandlesAtypicalWhitespace (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions -60: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (1 ms) +60: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue 60: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 -60: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (2 ms) +60: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 60: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue3 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceParser1 @@ -153652,11 +153438,11 @@ 60: [ RUN ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 60: [ OK ] SelectionCollectionTest.HandlesUnknownGroupReferenceDelayed2 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference -60: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (1 ms) +60: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed -60: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (4 ms) +60: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup -60: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (1 ms) +60: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed 60: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed2 @@ -153664,9 +153450,9 @@ 60: [ RUN ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo 60: [ OK ] SelectionCollectionTest.RecoversFromMissingMoleculeInfo (0 ms) 60: [ RUN ] SelectionCollectionTest.RecoversFromMissingAtomTypes -60: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (3 ms) +60: [ OK ] SelectionCollectionTest.RecoversFromMissingAtomTypes (0 ms) 60: [ RUN ] SelectionCollectionTest.RecoversFromMissingPDBInfo -60: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (1 ms) +60: [ OK ] SelectionCollectionTest.RecoversFromMissingPDBInfo (0 ms) 60: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation 60: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation (0 ms) 60: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation2 @@ -153678,9 +153464,9 @@ 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 -60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (2 ms) +60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 (0 ms) 60: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 -60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (1 ms) +60: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets4 (0 ms) 60: [ RUN ] SelectionCollectionTest.RetrieveValidSelection 60: [ OK ] SelectionCollectionTest.RetrieveValidSelection (0 ms) 60: [ RUN ] SelectionCollectionTest.RetrieveInvalidSelection @@ -153689,7 +153475,7 @@ 60: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 60: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 60: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -60: [----------] 33 tests from SelectionCollectionTest (40 ms total) +60: [----------] 33 tests from SelectionCollectionTest (7 ms total) 60: 60: [----------] 14 tests from SelectionCollectionInteractiveTest 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput @@ -153697,7 +153483,7 @@ 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 60: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput -60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (4 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput 60: [ OK ] SelectionCollectionInteractiveTest.HandlesTwoSelectionInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesStatusWithGroups @@ -153711,7 +153497,7 @@ 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus 60: [ OK ] SelectionCollectionInteractiveTest.HandlesMultiSelectionInputStatus (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline -60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (1 ms) +60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections 60: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine @@ -153720,7 +153506,7 @@ 60: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 60: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 60: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -60: [----------] 14 tests from SelectionCollectionInteractiveTest (15 ms total) +60: [----------] 14 tests from SelectionCollectionInteractiveTest (3 ms total) 60: 60: [----------] 70 tests from SelectionCollectionDataTest 60: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -153728,142 +153514,142 @@ 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 60: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResnr -60: [ OK ] SelectionCollectionDataTest.HandlesResnr (4 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex -60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAtomname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname -60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype 60: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesChain -60: [ OK ] SelectionCollectionDataTest.HandlesChain (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMass -60: [ OK ] SelectionCollectionDataTest.HandlesMass (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMass (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCharge 60: [ OK ] SelectionCollectionDataTest.HandlesCharge (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc -60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy -60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBeta -60: [ OK ] SelectionCollectionDataTest.HandlesBeta (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBeta (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesResname -60: [ OK ] SelectionCollectionDataTest.HandlesResname (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName -60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (7 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 60: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (9 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (5 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (5 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 60: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology -60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (1 ms) +60: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames -60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (4 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWithinConstantPositions -60: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesWithinConstantPositions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges -60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges 60: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode -60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching 60: [ OK ] SelectionCollectionDataTest.HandlesWildcardMatching (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching -60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 60: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 60: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 60: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier -60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables -60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (3 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (1 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 60: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups -60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (2 ms) +60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 60: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 60: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (4 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (6 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (5 ms) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 60: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (12 ms) -60: [----------] 70 tests from SelectionCollectionDataTest (188 ms total) +60: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (0 ms) +60: [----------] 70 tests from SelectionCollectionDataTest (34 ms total) 60: 60: [----------] 17 tests from SelectionOptionTest 60: [ RUN ] SelectionOptionTest.ParsesSimpleSelection @@ -153873,7 +153659,7 @@ 60: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired 60: [ OK ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired (0 ms) 60: [ RUN ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired -60: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (4 ms) +60: [ OK ] SelectionOptionTest.ChecksForSortedAtomsWhenRequired (0 ms) 60: [ RUN ] SelectionOptionTest.ChecksEmptySelections 60: [ OK ] SelectionOptionTest.ChecksEmptySelections (0 ms) 60: [ RUN ] SelectionOptionTest.ChecksEmptyDelayedSelections @@ -153897,10 +153683,10 @@ 60: [ RUN ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections 60: [ OK ] SelectionOptionTest.HandlesTooFewDelayedRequiredSelections (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedOptionalSelection -60: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (3 ms) +60: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 60: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 60: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -60: [----------] 17 tests from SelectionOptionTest (14 ms total) +60: [----------] 17 tests from SelectionOptionTest (2 ms total) 60: 60: [----------] 9 tests from SelectionFileOptionTest 60: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -153920,13 +153706,13 @@ 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithNonExistentFile 60: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 60: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles -60: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (2 ms) -60: [----------] 9 tests from SelectionFileOptionTest (6 ms total) +60: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) +60: [----------] 9 tests from SelectionFileOptionTest (1 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 201 tests from 11 test suites ran. (471 ms total) +60: [==========] 201 tests from 11 test suites ran. (114 ms total) 60: [ PASSED ] 201 tests. -60/87 Test #60: SelectionUnitTests ........................ Passed 0.56 sec +60/87 Test #60: SelectionUnitTests ........................ Passed 0.13 sec test 61 Start 61: MdrunOutputTests @@ -153937,8 +153723,8 @@ 61: [----------] Global test environment set-up. 61: [----------] 1 test from MdrunTest 61: [ RUN ] MdrunTest.WritesHelp -61: [ OK ] MdrunTest.WritesHelp (339 ms) -61: [----------] 1 test from MdrunTest (339 ms total) +61: [ OK ] MdrunTest.WritesHelp (30 ms) +61: [----------] 1 test from MdrunTest (30 ms total) 61: 61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -153958,7 +153744,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -153971,7 +153757,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -448954369 +61: Setting the LD random seed to -548536385 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -153992,9 +153778,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.090 0.046 198.6 +61: Time: 0.022 0.011 199.3 61: (ns/day) (hour/ns) -61: Performance: 3.793 6.327 +61: Performance: 15.318 1.567 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -154009,7 +153795,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (125 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (16 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -154027,7 +153813,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -154040,7 +153826,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to 2145336055 +61: Setting the LD random seed to -547389521 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -154061,9 +153847,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.114 0.057 199.3 +61: Time: 0.044 0.022 199.7 61: (ns/day) (hour/ns) -61: Performance: 3.026 7.931 +61: Performance: 7.792 3.080 61: Reading frame 0 time 0.000 61: # Atoms 6 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -154078,7 +153864,7 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (138 ms) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (27 ms) 61: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 61: Generating 1-4 interactions: fudge = 0.5 61: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -154096,7 +153882,7 @@ 61: 61: 61: There were 2 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -154109,7 +153895,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc2' 61: 1 steps, 0.0 ps. -61: Setting the LD random seed to -1111507385 +61: Setting the LD random seed to -1092159493 61: 61: Generated 3 of the 3 non-bonded parameter combinations 61: @@ -154130,9 +153916,9 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.086 0.043 198.7 +61: Time: 0.017 0.009 199.3 61: (ns/day) (hour/ns) -61: Performance: 3.978 6.033 +61: Performance: 19.795 1.212 61: Reading frame 0 time 0.000 61: # Atoms 3 61: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -154147,8 +153933,8 @@ 61: Forces 0 61: Box 2 0.001 61: Checking file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (63 ms) -61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (327 ms total) +61: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (12 ms) +61: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (56 ms total) 61: 61: [----------] 2 tests from Argon12/OutputFiles 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -154170,7 +153956,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -154200,10 +153986,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.111 0.055 199.7 +61: Time: 0.013 0.006 199.0 61: (ns/day) (hour/ns) -61: Performance: 26.472 0.907 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (93 ms) +61: Performance: 230.346 0.104 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (10 ms) 61: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 61: 61: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -154223,7 +154009,7 @@ 61: 61: 61: There were 3 NOTEs -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Can not increase nstlist because an NVE ensemble is used 61: Using 1 MPI thread @@ -154252,15 +154038,12 @@ 61: 61: Writing final coordinates. 61: -61: NOTE: 32 % of the run time was spent in pair search, -61: you might want to increase nstlist (this has no effect on accuracy) -61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.273 0.137 199.7 +61: Time: 0.017 0.008 199.3 61: (ns/day) (hour/ns) -61: Performance: 10.759 2.231 -61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (213 ms) -61: [----------] 2 tests from Argon12/OutputFiles (306 ms total) +61: Performance: 177.355 0.135 +61: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (13 ms) +61: [----------] 2 tests from Argon12/OutputFiles (23 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/Trajectories 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -154273,7 +154056,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154287,7 +154070,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to 1802895107 +61: Setting the LD random seed to 2138922735 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154308,10 +154091,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.197 0.098 199.7 +61: Time: 0.022 0.011 199.3 61: (ns/day) (hour/ns) -61: Performance: 6.146 3.905 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (153 ms) +61: Performance: 55.917 0.429 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (18 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -154322,7 +154105,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154336,7 +154119,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -1207967255 +61: Setting the LD random seed to -76468323 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154357,10 +154140,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.160 0.080 199.7 +61: Time: 0.022 0.011 199.4 61: (ns/day) (hour/ns) -61: Performance: 7.562 3.174 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (179 ms) +61: Performance: 53.756 0.446 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (16 ms) 61: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -154371,7 +154154,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154385,7 +154168,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 6 steps, 0.0 ps. -61: Setting the LD random seed to -103306241 +61: Setting the LD random seed to 1056962098 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154406,11 +154189,11 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.069 0.034 199.4 +61: Time: 0.015 0.007 199.1 61: (ns/day) (hour/ns) -61: Performance: 17.588 1.365 -61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (80 ms) -61: [----------] 3 tests from MdrunCanWrite/Trajectories (413 ms total) +61: Performance: 82.294 0.292 +61: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (14 ms) +61: [----------] 3 tests from MdrunCanWrite/Trajectories (49 ms total) 61: 61: [----------] 3 tests from MdrunCanWrite/NptTrajectories 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -154423,7 +154206,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154437,7 +154220,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -682623005 +61: Setting the LD random seed to -4850172 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154458,10 +154241,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.050 0.025 199.9 +61: Time: 0.008 0.004 198.3 61: (ns/day) (hour/ns) -61: Performance: 10.264 2.338 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (66 ms) +61: Performance: 63.951 0.375 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (9 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 61: 61: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -154480,7 +154263,7 @@ 61: There was 1 NOTE 61: 61: There was 1 WARNING -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154494,7 +154277,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to 2134768019 +61: Setting the LD random seed to -1923154561 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154515,10 +154298,10 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.690 0.345 199.9 +61: Time: 0.011 0.006 198.8 61: (ns/day) (hour/ns) -61: Performance: 0.751 31.973 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (484 ms) +61: Performance: 46.055 0.521 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (11 ms) 61: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 61: Number of degrees of freedom in T-Coupling group System is 12.00 61: @@ -154529,7 +154312,7 @@ 61: 61: 61: There was 1 NOTE -61: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +61: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 61: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 61: Changing nstlist from 10 to 40, rlist from 1.034 to 1.183 61: @@ -154543,7 +154326,7 @@ 61: Consider using -pin on (and -pinoffset in case you run multiple jobs). 61: starting mdrun 'spc-and-methanol' 61: 2 steps, 0.0 ps. -61: Setting the LD random seed to -1393561633 +61: Setting the LD random seed to -276840450 61: 61: Generated 8 of the 10 non-bonded parameter combinations 61: @@ -154564,16 +154347,16 @@ 61: Writing final coordinates. 61: 61: Core t (s) Wall t (s) (%) -61: Time: 0.108 0.054 199.6 +61: Time: 0.010 0.005 198.6 61: (ns/day) (hour/ns) -61: Performance: 4.789 5.012 -61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (75 ms) -61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (625 ms total) +61: Performance: 51.306 0.468 +61: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (10 ms) +61: [----------] 3 tests from MdrunCanWrite/NptTrajectories (31 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 12 tests from 5 test suites ran. (3040 ms total) +61: [==========] 12 tests from 5 test suites ran. (300 ms total) 61: [ PASSED ] 12 tests. -61/87 Test #61: MdrunOutputTests .......................... Passed 3.10 sec +61/87 Test #61: MdrunOutputTests .......................... Passed 0.31 sec test 62 Start 62: MdrunModulesTests @@ -154586,7 +154369,7 @@ 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154611,18 +154394,18 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1412434885 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -28511683 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (94 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (6 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154647,22 +154430,22 @@ 62: Maximum force = 7.39548334240075e+03 on atom 2 62: Norm of force = 2.78250777177324e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -834733572 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1094713346 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (111 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (5 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (26 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (5 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Overriding nsteps with value passed on the command line: 4 steps 62: @@ -154689,22 +154472,22 @@ 62: Maximum force = 7.47247842297766e+03 on atom 2 62: Norm of force = 2.77579925913607e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 2002311647 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -1073778961 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (45 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (8 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (26 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (4 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154729,18 +154512,18 @@ 62: Maximum force = 4.50998690851897e+03 on atom 3 62: Norm of force = 1.68168494163492e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -8388625 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -375816259 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (105 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (5 ms) 62: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 62: Number of degrees of freedom in T-Coupling group rest is 33.00 62: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -154765,23 +154548,23 @@ 62: Maximum force = 6.78276504921089e+03 on atom 2 62: Norm of force = 1.96088640980697e+03 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -268569793 +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -44575777 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (31 ms) +62: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (5 ms) 62: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 62: 62: [WARNING] ./src/external/googletest/googletest/src/gtest-death-test.cc:1108:: Death tests use fork(), which is unsafe particularly in a threaded context. For this test, Google Test detected 2 threads. See https://github.com/google/googletest/blob/main/docs/advanced.md#death-tests-and-threads for more explanation and suggested solutions, especially if this is the last message you see before your test times out. -62: Setting the LD random seed to -50549893 +62: Setting the LD random seed to -22020100 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: 62: Excluding 1 bonded neighbours molecule type 'Argon' -62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (35 ms) +62: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (6 ms) 62: [ RUN ] DensityFittingTest.CheckpointWorks 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks_input.mdp]: @@ -154796,7 +154579,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -154809,7 +154592,7 @@ 62: Consider using -pin on (and -pinoffset in case you run multiple jobs). 62: starting mdrun 'Argon' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to 1051195135 +62: Setting the LD random seed to -805466127 62: 62: Generated 1 of the 1 non-bonded parameter combinations 62: @@ -154828,10 +154611,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.089 0.045 199.5 +62: Time: 0.023 0.011 198.9 62: (ns/day) (hour/ns) -62: Performance: 5.800 4.138 -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Performance: 22.857 1.050 +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 62: Can not increase nstlist because an NVE ensemble is used @@ -154850,12 +154633,12 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.120 0.060 199.6 +62: Time: 0.024 0.012 199.5 62: (ns/day) (hour/ns) -62: Performance: 7.179 3.343 +62: Performance: 35.340 0.679 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (216 ms) -62: [----------] 9 tests from DensityFittingTest (693 ms total) +62: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (32 ms) +62: [----------] 9 tests from DensityFittingTest (79 ms total) 62: 62: [----------] 4 tests from MimicTest 62: [ RUN ] MimicTest.OneQuantumMol @@ -154880,7 +154663,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -154896,15 +154679,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 22 % of the run time was spent in pair search, +62: NOTE: 19 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.001 0.001 186.3 +62: Time: 0.000 0.000 185.9 62: (ns/day) (hour/ns) -62: Performance: 136.493 0.176 +62: Performance: 439.258 0.055 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1632112779 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -315163265 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -154913,7 +154696,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.OneQuantumMol (37 ms) +62: [ OK ] MimicTest.OneQuantumMol (4 ms) 62: [ RUN ] MimicTest.AllQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -154936,7 +154719,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -154952,15 +154735,15 @@ 62: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 50 % of the run time was spent in pair search, +62: NOTE: 18 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.049 0.024 199.3 +62: Time: 0.000 0.000 186.0 62: (ns/day) (hour/ns) -62: Performance: 3.534 6.791 +62: Performance: 470.023 0.051 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -830657610 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -67644553 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -154969,7 +154752,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.AllQuantumMol (87 ms) +62: [ OK ] MimicTest.AllQuantumMol (5 ms) 62: [ RUN ] MimicTest.TwoQuantumMol 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -154992,7 +154775,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -155012,11 +154795,11 @@ 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.002 0.001 185.0 +62: Time: 0.000 0.000 186.0 62: (ns/day) (hour/ns) -62: Performance: 93.980 0.255 +62: Performance: 471.246 0.051 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1879375908 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -810034052 62: 62: Generated 10 of the 10 non-bonded parameter combinations 62: @@ -155025,7 +154808,7 @@ 62: Excluding 2 bonded neighbours molecule type 'SOL' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.TwoQuantumMol (37 ms) +62: [ OK ] MimicTest.TwoQuantumMol (5 ms) 62: [ RUN ] MimicTest.BondCuts 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -155048,7 +154831,7 @@ 62: 62: 62: There were 3 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Can not increase nstlist because an NVE ensemble is used 62: Using 1 MPI thread @@ -155064,15 +154847,15 @@ 62: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 62: Reading frame 0 time 0.000 Last frame 0 time 0.000 62: -62: NOTE: 93 % of the run time was spent in pair search, +62: NOTE: 17 % of the run time was spent in pair search, 62: you might want to increase nstlist (this has no effect on accuracy) 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.053 0.026 199.3 +62: Time: 0.001 0.000 191.3 62: (ns/day) (hour/ns) -62: Performance: 3.275 7.329 +62: Performance: 281.357 0.085 62: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1610637422 +62: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2137190071 62: 62: Generated 2211 of the 2211 non-bonded parameter combinations 62: @@ -155089,8 +154872,8 @@ 62: Note that mdrun will redetermine rlist based on the actual pair-list setup 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] MimicTest.BondCuts (214 ms) -62: [----------] 4 tests from MimicTest (376 ms total) +62: [ OK ] MimicTest.BondCuts (11 ms) +62: [----------] 4 tests from MimicTest (27 ms total) 62: 62: [----------] 2 tests from WithIntegrator/ImdTest 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -155112,7 +154895,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Changing nstlist from 10 to 25, rlist from 1.077 to 1.248 62: @@ -155129,11 +154912,11 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 49147. +62: IMD: Listening for IMD connection on port 54537. 62: IMD: -imdwait not set, starting simulation. 62: starting mdrun 'Glycine' 62: 2 steps, 0.0 ps. -62: Setting the LD random seed to -140118535 +62: Setting the LD random seed to -304128129 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -155154,10 +154937,10 @@ 62: Writing final coordinates. 62: 62: Core t (s) Wall t (s) (%) -62: Time: 0.104 0.052 199.3 +62: Time: 0.017 0.009 199.0 62: (ns/day) (hour/ns) -62: Performance: 9.890 2.427 -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (518 ms) +62: Performance: 59.894 0.401 +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (71 ms) 62: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 62: 62: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -155176,7 +154959,7 @@ 62: 62: 62: There were 2 NOTEs -62: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +62: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 62: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 62: Using 1 MPI thread 62: Using 2 OpenMP threads @@ -155191,7 +154974,7 @@ 62: IMD: Pulling from IMD remote is enabled (-imdpull). 62: IMD: Setting port for connection requests to 0. 62: IMD: Setting up incoming socket. -62: IMD: Listening for IMD connection on port 57435. +62: IMD: Listening for IMD connection on port 34225. 62: IMD: -imdwait not set, starting simulation. 62: 62: Steepest Descents: @@ -155205,9 +154988,9 @@ 62: 62: Steepest Descents did not converge to Fmax < 10 in 3 steps. 62: Potential Energy = 1.19770464690297e+03 -62: Maximum force = 1.77948604657896e+04 on atom 9 -62: Norm of force = 7.87328617833980e+03 -62: Setting the LD random seed to -18911494 +62: Maximum force = 1.77948604657897e+04 on atom 9 +62: Norm of force = 7.87328617833981e+03 +62: Setting the LD random seed to 2013003775 62: 62: Generated 20503 of the 20503 non-bonded parameter combinations 62: @@ -155216,13 +154999,13 @@ 62: Excluding 3 bonded neighbours molecule type 'Glycine' 62: 62: This run will generate roughly 0 Mb of data -62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (338 ms) -62: [----------] 2 tests from WithIntegrator/ImdTest (857 ms total) +62: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (60 ms) +62: [----------] 2 tests from WithIntegrator/ImdTest (132 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 15 tests from 3 test suites ran. (2632 ms total) +62: [==========] 15 tests from 3 test suites ran. (325 ms total) 62: [ PASSED ] 15 tests. -62/87 Test #62: MdrunModulesTests ......................... Passed 2.71 sec +62/87 Test #62: MdrunModulesTests ......................... Passed 0.34 sec test 63 Start 63: MdrunIOTests @@ -155253,7 +155036,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -8929633 +63: Setting the LD random seed to -814653597 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155270,7 +155053,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.EmptyMdpFileWorks (15 ms) +63: [ OK ] GromppTest.EmptyMdpFileWorks (2 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorks 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -155298,7 +155081,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1610612770 +63: Setting the LD random seed to -1108378168 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155315,7 +155098,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorks (31 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 63: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -155349,7 +155132,7 @@ 63: 63: 63: There were 3 NOTEs -63: Setting the LD random seed to -1250304545 +63: Setting the LD random seed to -2762054 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155366,9 +155149,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (9 ms) +63: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (2 ms) 63: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError -63: Setting the LD random seed to 1849667354 +63: Setting the LD random seed to -184549426 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155385,7 +155168,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (15 ms) +63: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (4 ms) 63: [ RUN ] GromppTest.HandlesMaxwarn 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_HandlesMaxwarn_input.mdp]: @@ -155409,7 +155192,7 @@ 63: There were 2 NOTEs 63: 63: There was 1 WARNING -63: Setting the LD random seed to -12719271 +63: Setting the LD random seed to -273712132 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155426,9 +155209,9 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.HandlesMaxwarn (20 ms) +63: [ OK ] GromppTest.HandlesMaxwarn (2 ms) 63: [ RUN ] GromppTest.MaxwarnShouldBePositive -63: [ OK ] GromppTest.MaxwarnShouldBePositive (2 ms) +63: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 63: [ RUN ] GromppTest.ValidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_ValidTransformationCoord_input.mdp]: @@ -155457,7 +155240,7 @@ 63: 2 3 2 0.613 nm 0.000 nm 63: 63: There were 3 NOTEs -63: Setting the LD random seed to 2080157565 +63: Setting the LD random seed to -59244939 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155474,7 +155257,7 @@ 63: Note that mdrun will redetermine rlist based on the actual pair-list setup 63: 63: This run will generate roughly 0 Mb of data -63: [ OK ] GromppTest.ValidTransformationCoord (21 ms) +63: [ OK ] GromppTest.ValidTransformationCoord (3 ms) 63: [ RUN ] GromppTest.InvalidTransformationCoord 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -155500,7 +155283,7 @@ 63: 1 3 5 63: 2 3 2 0.613 nm 0.000 nm 63: 1 3 5 -63: 2 3 2 Setting the LD random seed to -101750327 +63: 2 3 2 Setting the LD random seed to -4490241 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -155515,17 +155298,17 @@ 63: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 63: 63: Note that mdrun will redetermine rlist based on the actual pair-list setup -63: [ OK ] GromppTest.InvalidTransformationCoord (26 ms) +63: [ OK ] GromppTest.InvalidTransformationCoord (8 ms) 63: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic -63: Setting the LD random seed to 2138565454 +63: Setting the LD random seed to -21513 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: 63: Excluding 2 bonded neighbours molecule type 'Methanol' 63: 63: Excluding 2 bonded neighbours molecule type 'SOL' -63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (47 ms) -63: [----------] 9 tests from GromppTest (190 ms total) +63: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (4 ms) +63: [----------] 9 tests from GromppTest (31 ms total) 63: 63: [----------] 6 tests from MdrunTerminationTest 63: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -155539,7 +155322,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155553,7 +155336,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -847343617 +63: Setting the LD random seed to -671350786 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155574,12 +155357,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.171 0.086 199.5 +63: Time: 0.015 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 3.023 7.939 +63: Performance: 34.661 0.692 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155613,14 +155396,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 49 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.260 0.130 200.0 +63: Time: 0.006 0.003 198.2 63: (ns/day) (hour/ns) -63: Performance: 1.995 12.033 -63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (322 ms) +63: Performance: 87.393 0.275 +63: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (19 ms) 63: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155632,7 +155412,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 1, rlist from 1.035 to 1 63: @@ -155647,8 +155427,8 @@ 63: starting mdrun 'spc2' 63: 100 steps, 0.1 ps. 63: -63: Step 1: Run time exceeded 0.000 hours, will terminate the run within 200 steps -63: Setting the LD random seed to -5276930 +63: Step 11: Run time exceeded 0.000 hours, will terminate the run within 200 steps +63: Setting the LD random seed to -67633683 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155668,13 +155448,16 @@ 63: 63: Writing final coordinates. 63: +63: NOTE: 12 % of the run time was spent in pair search, +63: you might want to increase nstlist (this has no effect on accuracy) +63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.192 0.096 199.8 +63: Time: 0.014 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 90.899 0.264 +63: Performance: 1204.620 0.020 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 102 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155709,10 +155492,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.123 0.062 199.5 +63: Time: 0.006 0.003 196.9 63: (ns/day) (hour/ns) -63: Performance: 4.189 5.730 -63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (234 ms) +63: Performance: 86.911 0.276 +63: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (17 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155724,7 +155507,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155738,7 +155521,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -42039437 +63: Setting the LD random seed to 909871983 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155759,12 +155542,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.118 0.059 199.4 +63: Time: 0.014 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 4.390 5.468 +63: Performance: 36.691 0.654 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155799,12 +155582,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.050 0.025 199.2 +63: Time: 0.012 0.006 199.4 63: (ns/day) (hour/ns) -63: Performance: 10.245 2.343 +63: Performance: 44.572 0.538 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 6 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155839,12 +155622,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.047 0.023 199.5 +63: Time: 0.011 0.005 199.4 63: (ns/day) (hour/ns) -63: Performance: 11.114 2.159 +63: Performance: 49.020 0.490 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 8 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155879,10 +155662,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.049 0.025 199.3 +63: Time: 0.010 0.005 199.2 63: (ns/day) (hour/ns) -63: Performance: 10.566 2.271 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 50.411 0.476 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155897,14 +155680,14 @@ 63: starting mdrun 'spc2' 63: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 63: -63: NOTE: 28 % of the run time was spent in pair search, +63: NOTE: 18 % of the run time was spent in pair search, 63: you might want to increase nstlist (this has no effect on accuracy) 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.001 0.001 178.6 +63: Time: 0.000 0.000 172.6 63: (ns/day) (hour/ns) -63: Performance: 143.577 0.167 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (249 ms) +63: Performance: 688.950 0.035 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (39 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -155916,7 +155699,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155930,7 +155713,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to 2013265407 +63: Setting the LD random seed to -185685153 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -155951,12 +155734,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.069 0.035 198.6 +63: Time: 0.009 0.005 198.8 63: (ns/day) (hour/ns) -63: Performance: 7.491 3.204 +63: Performance: 56.842 0.422 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -155991,10 +155774,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.098 0.049 199.2 +63: Time: 0.008 0.004 198.6 63: (ns/day) (hour/ns) -63: Performance: 8.818 2.722 -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (131 ms) +63: Performance: 108.195 0.222 +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (15 ms) 63: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -156006,7 +155789,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -156020,7 +155803,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -86605878 +63: Setting the LD random seed to -1177699601 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -156041,9 +155824,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.076 0.038 199.6 +63: Time: 0.011 0.005 198.9 63: (ns/day) (hour/ns) -63: Performance: 6.809 3.525 +63: Performance: 49.024 0.490 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 63: Input file: @@ -156063,7 +155846,7 @@ 63: Run end step 4 63: Run end time 0.004 ps 63: -63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (57 ms) +63: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (11 ms) 63: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -156075,7 +155858,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -156089,7 +155872,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -18904853 +63: Setting the LD random seed to -470337541 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -156110,12 +155893,12 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.1 +63: Time: 0.009 0.005 198.7 63: (ns/day) (hour/ns) -63: Performance: 7.768 3.089 +63: Performance: 56.729 0.423 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Setting nsteps to 4 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 10 to 40, rlist from 1.035 to 1.179 63: @@ -156150,11 +155933,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.031 199.4 +63: Time: 0.011 0.005 199.4 63: (ns/day) (hour/ns) -63: Performance: 8.233 2.915 -63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (268 ms) -63: [----------] 6 tests from MdrunTerminationTest (1264 ms total) +63: Performance: 48.857 0.491 +63: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (16 ms) +63: [----------] 6 tests from MdrunTerminationTest (119 ms total) 63: 63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -156184,7 +155967,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156215,17 +155998,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 24 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.089 0.045 196.4 +63: Time: 0.018 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 32.370 0.741 +63: Performance: 160.927 0.149 63: trr version: GMX_trn_file (double precision) 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (140 ms) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (13 ms) 63: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -156253,7 +156033,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156285,13 +156065,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.151 0.075 199.8 +63: Time: 0.018 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 19.463 1.233 +63: Performance: 160.336 0.150 63: 63: -63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (158 ms) -63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (298 ms total) +63: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (13 ms) +63: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (27 ms total) 63: 63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -156331,7 +156111,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156374,10 +156154,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.072 0.036 199.2 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 40.442 0.593 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 236.946 0.101 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156394,10 +156174,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.3 +63: Time: 0.018 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 17.680 1.357 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 87.932 0.273 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156414,13 +156194,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.036 199.4 +63: Time: 0.020 0.010 198.5 63: (ns/day) (hour/ns) -63: Performance: 21.790 1.101 +63: Performance: 75.609 0.317 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (224 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (39 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -156458,7 +156238,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156501,10 +156281,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.6 +63: Time: 0.018 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 33.233 0.722 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 165.857 0.145 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156521,10 +156301,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.099 0.050 200.0 +63: Time: 2.625 1.312 200.0 63: (ns/day) (hour/ns) -63: Performance: 15.649 1.534 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 0.592 40.508 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156541,13 +156321,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.139 0.070 199.1 +63: Time: 0.127 0.064 199.9 63: (ns/day) (hour/ns) -63: Performance: 11.150 2.152 +63: Performance: 12.220 1.964 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (224 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (1585 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -156585,7 +156365,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156628,10 +156408,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.092 0.046 199.7 +63: Time: 0.019 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 31.732 0.756 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 152.876 0.157 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156648,10 +156428,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.097 0.049 199.7 +63: Time: 0.014 0.007 199.5 63: (ns/day) (hour/ns) -63: Performance: 15.978 1.502 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 111.760 0.215 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156667,17 +156447,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 14 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.121 0.061 199.6 +63: Time: 0.017 0.008 199.0 63: (ns/day) (hour/ns) -63: Performance: 12.842 1.869 +63: Performance: 93.517 0.257 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (259 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (36 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -156715,7 +156492,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156757,14 +156534,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 41 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.160 0.080 199.9 +63: Time: 0.017 0.008 199.6 63: (ns/day) (hour/ns) -63: Performance: 18.329 1.309 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 175.957 0.136 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156781,10 +156555,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.087 0.044 199.4 +63: Time: 0.014 0.007 199.3 63: (ns/day) (hour/ns) -63: Performance: 17.833 1.346 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 107.060 0.224 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -156801,13 +156575,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.3 +63: Time: 0.016 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 17.527 1.369 +63: Performance: 98.184 0.244 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (231 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (32 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -156835,7 +156609,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156877,10 +156651,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.031 199.1 +63: Time: 0.015 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 46.779 0.513 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 189.388 0.127 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156896,10 +156670,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.079 0.040 199.1 +63: Time: 0.016 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 19.570 1.226 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 96.668 0.248 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -156914,16 +156688,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.156 0.078 199.6 +63: Time: 0.013 0.006 199.2 63: (ns/day) (hour/ns) -63: Performance: 9.971 2.407 +63: Performance: 120.430 0.199 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (257 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (32 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -156951,7 +156723,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -156995,10 +156767,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.032 199.2 +63: Time: 0.013 0.006 198.7 63: (ns/day) (hour/ns) -63: Performance: 46.465 0.517 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 229.650 0.105 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -157016,10 +156788,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.113 0.057 199.6 +63: Time: 0.010 0.005 198.9 63: (ns/day) (hour/ns) -63: Performance: 13.710 1.751 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 155.598 0.154 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.709 to 0.735 63: @@ -157037,13 +156809,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.092 0.046 199.3 +63: Time: 0.011 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 16.766 1.431 +63: Performance: 137.003 0.175 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (181 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (30 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -157071,7 +156843,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157113,10 +156885,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.061 0.031 199.3 +63: Time: 0.015 0.008 198.9 63: (ns/day) (hour/ns) -63: Performance: 47.775 0.502 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 188.888 0.127 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157132,10 +156904,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.137 0.069 199.2 +63: Time: 0.012 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 11.286 2.127 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 125.732 0.191 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157151,13 +156923,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.182 0.091 199.8 +63: Time: 0.017 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 8.547 2.808 +63: Performance: 89.119 0.269 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (275 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (34 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -157185,7 +156957,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157229,10 +157001,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.101 0.051 199.6 +63: Time: 0.012 0.006 199.1 63: (ns/day) (hour/ns) -63: Performance: 28.992 0.828 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 234.270 0.102 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157250,10 +157022,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.108 0.054 199.5 +63: Time: 0.015 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 14.391 1.668 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 100.794 0.238 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -157271,13 +157043,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.097 0.049 199.6 +63: Time: 0.015 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 15.982 1.502 +63: Performance: 104.465 0.230 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (328 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (32 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -157331,7 +157103,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157378,10 +157150,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.5 +63: Time: 0.016 0.008 198.8 63: (ns/day) (hour/ns) -63: Performance: 22.966 1.045 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 178.320 0.135 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157398,10 +157170,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.120 0.060 199.4 +63: Time: 0.014 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 12.935 1.855 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 109.589 0.219 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157418,13 +157190,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.115 0.058 199.5 +63: Time: 0.018 0.009 199.2 63: (ns/day) (hour/ns) -63: Performance: 13.502 1.777 +63: Performance: 86.714 0.277 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (304 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (35 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -157478,7 +157250,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157525,10 +157297,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.070 0.035 198.9 +63: Time: 0.021 0.011 199.1 63: (ns/day) (hour/ns) -63: Performance: 41.953 0.572 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 139.772 0.172 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157545,10 +157317,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.036 198.9 +63: Time: 0.021 0.011 199.4 63: (ns/day) (hour/ns) -63: Performance: 21.903 1.096 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 72.442 0.331 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157564,17 +157336,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 25 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.192 0.096 199.8 +63: Time: 0.016 0.008 199.1 63: (ns/day) (hour/ns) -63: Performance: 8.103 2.962 +63: Performance: 99.418 0.241 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (242 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (40 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -157628,7 +157397,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157674,14 +157443,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 20 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.124 0.062 199.7 +63: Time: 0.030 0.015 199.7 63: (ns/day) (hour/ns) -63: Performance: 23.713 1.012 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 98.450 0.244 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157698,10 +157464,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.156 0.078 199.7 +63: Time: 0.016 0.008 199.6 63: (ns/day) (hour/ns) -63: Performance: 9.956 2.410 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 97.480 0.246 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157718,13 +157484,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.050 0.025 199.4 +63: Time: 0.015 0.008 199.4 63: (ns/day) (hour/ns) -63: Performance: 30.894 0.777 +63: Performance: 100.209 0.240 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (336 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (44 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -157778,7 +157544,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157824,14 +157590,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 59 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.183 0.091 199.9 +63: Time: 0.022 0.011 199.7 63: (ns/day) (hour/ns) -63: Performance: 16.059 1.494 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 130.375 0.184 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157847,14 +157610,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 14 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.411 0.205 199.9 +63: Time: 0.014 0.007 199.5 63: (ns/day) (hour/ns) -63: Performance: 3.785 6.341 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 113.030 0.212 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -157871,13 +157631,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.156 0.078 199.4 +63: Time: 0.014 0.007 199.3 63: (ns/day) (hour/ns) -63: Performance: 9.928 2.418 +63: Performance: 114.591 0.209 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (434 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (34 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -157919,7 +157679,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157965,10 +157725,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.086 0.043 199.4 +63: Time: 0.015 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 33.962 0.707 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 194.820 0.123 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -157984,10 +157744,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.363 0.181 199.8 +63: Time: 0.012 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 4.285 5.601 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 129.805 0.185 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158003,13 +157763,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.067 0.033 199.2 +63: Time: 0.015 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 23.265 1.032 +63: Performance: 102.576 0.234 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (366 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (31 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -158051,7 +157811,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -158099,10 +157859,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.095 0.048 199.5 +63: Time: 0.015 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 30.894 0.777 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 195.991 0.122 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -158120,10 +157880,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.084 0.042 199.3 +63: Time: 0.016 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 18.471 1.299 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 97.393 0.246 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.73 to 0.814 63: @@ -158141,13 +157901,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.091 0.046 199.2 +63: Time: 0.013 0.007 199.0 63: (ns/day) (hour/ns) -63: Performance: 16.941 1.417 +63: Performance: 119.115 0.201 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (235 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (35 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -158189,7 +157949,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158235,10 +157995,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.183 0.092 199.7 +63: Time: 0.015 0.007 199.3 63: (ns/day) (hour/ns) -63: Performance: 16.023 1.498 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 199.643 0.120 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158254,10 +158014,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.080 0.040 199.5 +63: Time: 0.010 0.005 198.9 63: (ns/day) (hour/ns) -63: Performance: 19.338 1.241 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 151.261 0.159 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -158273,13 +158033,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.110 0.055 199.3 +63: Time: 0.014 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 14.032 1.710 +63: Performance: 108.575 0.221 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (327 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (31 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -158321,7 +158081,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -158369,10 +158129,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.140 0.070 199.5 +63: Time: 0.013 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 20.878 1.150 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 218.523 0.110 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -158390,10 +158150,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.273 0.137 199.7 +63: Time: 0.020 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 5.696 4.214 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 78.816 0.305 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.753 to 0.895 63: @@ -158411,13 +158171,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.304 0.152 199.8 +63: Time: 0.017 0.009 199.4 63: (ns/day) (hour/ns) -63: Performance: 5.119 4.689 +63: Performance: 90.199 0.266 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (460 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (35 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -158495,7 +158255,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158564,10 +158324,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.288 0.144 199.6 +63: Time: 0.018 0.009 199.1 63: (ns/day) (hour/ns) -63: Performance: 10.196 2.354 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 159.783 0.150 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158586,10 +158346,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.093 0.047 199.0 +63: Time: 0.020 0.010 199.1 63: (ns/day) (hour/ns) -63: Performance: 16.632 1.443 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 77.658 0.309 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158607,16 +158367,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.325 0.163 199.8 +63: Time: 0.018 0.009 198.7 63: (ns/day) (hour/ns) -63: Performance: 4.776 5.025 +63: Performance: 86.832 0.276 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (751 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (58 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -158694,7 +158452,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158763,10 +158521,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.126 0.063 199.2 +63: Time: 0.022 0.011 199.2 63: (ns/day) (hour/ns) -63: Performance: 23.208 1.034 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 134.133 0.179 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158785,10 +158543,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.520 0.260 199.9 +63: Time: 0.019 0.009 199.0 63: (ns/day) (hour/ns) -63: Performance: 2.988 8.032 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 82.655 0.290 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158806,16 +158564,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.219 0.110 199.6 +63: Time: 0.016 0.008 198.9 63: (ns/day) (hour/ns) -63: Performance: 7.088 3.386 +63: Performance: 94.805 0.253 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (688 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (56 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -158893,7 +158649,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158962,10 +158718,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.101 0.051 199.1 +63: Time: 0.028 0.014 199.4 63: (ns/day) (hour/ns) -63: Performance: 29.005 0.827 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 105.318 0.228 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -158984,10 +158740,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.056 0.028 199.0 +63: Time: 0.022 0.011 199.2 63: (ns/day) (hour/ns) -63: Performance: 27.787 0.864 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 70.968 0.338 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -159006,13 +158762,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.033 199.0 +63: Time: 0.027 0.013 199.2 63: (ns/day) (hour/ns) -63: Performance: 23.803 1.008 +63: Performance: 58.000 0.414 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (348 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (68 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -159090,7 +158846,7 @@ 63: 63: 63: There were 6 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -159159,10 +158915,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.104 0.052 199.5 +63: Time: 0.018 0.009 199.0 63: (ns/day) (hour/ns) -63: Performance: 28.280 0.849 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 158.709 0.151 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -159181,10 +158937,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.154 0.077 199.6 +63: Time: 0.022 0.011 199.2 63: (ns/day) (hour/ns) -63: Performance: 10.100 2.376 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 71.733 0.335 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Update groups can not be used for this system because an incompatible virtual site type is used @@ -159203,13 +158959,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.304 0.152 199.8 +63: Time: 0.031 0.016 199.4 63: (ns/day) (hour/ns) -63: Performance: 5.109 4.698 +63: Performance: 50.025 0.480 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (731 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (62 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -159275,7 +159031,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159343,10 +159099,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 1.733 0.867 200.0 +63: Time: 0.051 0.025 199.7 63: (ns/day) (hour/ns) -63: Performance: 1.694 14.166 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 57.720 0.416 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159364,10 +159120,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.373 0.187 199.9 +63: Time: 0.030 0.015 199.5 63: (ns/day) (hour/ns) -63: Performance: 4.165 5.762 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 51.061 0.470 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159385,13 +159141,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.136 0.068 199.5 +63: Time: 0.026 0.013 199.2 63: (ns/day) (hour/ns) -63: Performance: 11.399 2.105 +63: Performance: 60.537 0.396 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (1527 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (104 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -159457,7 +159213,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 63: @@ -159527,10 +159283,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.191 0.096 199.6 +63: Time: 0.017 0.009 199.1 63: (ns/day) (hour/ns) -63: Performance: 15.375 1.561 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 169.952 0.141 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.847 63: @@ -159550,10 +159306,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.049 0.025 199.3 +63: Time: 0.013 0.007 198.8 63: (ns/day) (hour/ns) -63: Performance: 31.672 0.758 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 117.050 0.205 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 80, rlist from 0.743 to 0.846 63: @@ -159573,13 +159329,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.095 0.048 199.4 +63: Time: 0.019 0.010 199.1 63: (ns/day) (hour/ns) -63: Performance: 16.370 1.466 +63: Performance: 79.827 0.301 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (551 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (156 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -159645,7 +159401,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159713,10 +159469,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.111 0.056 199.4 +63: Time: 0.020 0.010 199.2 63: (ns/day) (hour/ns) -63: Performance: 26.309 0.912 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 148.056 0.162 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159734,10 +159490,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.085 0.043 199.4 +63: Time: 0.015 0.008 198.9 63: (ns/day) (hour/ns) -63: Performance: 18.265 1.314 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 103.023 0.233 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Update groups can not be used for this system because an incompatible virtual site type is used 63: @@ -159755,13 +159511,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.121 0.061 199.3 +63: Time: 0.024 0.012 199.3 63: (ns/day) (hour/ns) -63: Performance: 12.817 1.873 +63: Performance: 64.883 0.370 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (368 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (74 ms) 63: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -159827,7 +159583,7 @@ 63: 63: 63: There were 5 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -159897,10 +159653,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.113 0.057 199.5 +63: Time: 0.017 0.009 199.1 63: (ns/day) (hour/ns) -63: Performance: 25.990 0.923 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 171.194 0.140 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -159920,10 +159676,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.078 0.039 199.2 +63: Time: 0.013 0.007 198.7 63: (ns/day) (hour/ns) -63: Performance: 19.852 1.209 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 116.291 0.206 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 25, rlist from 0.725 to 0.797 63: @@ -159943,14 +159699,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.065 0.033 199.3 +63: Time: 0.016 0.008 198.7 63: (ns/day) (hour/ns) -63: Performance: 23.753 1.010 +63: Performance: 98.971 0.242 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (716 ms) -63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (10379 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (90 ms) +63: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2787 ms total) 63: 63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -160006,7 +159762,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160065,10 +159821,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.114 0.057 199.2 +63: Time: 0.017 0.009 198.7 63: (ns/day) (hour/ns) -63: Performance: 25.637 0.936 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 169.312 0.142 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160085,10 +159841,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.101 0.051 198.5 +63: Time: 0.017 0.009 198.3 63: (ns/day) (hour/ns) -63: Performance: 15.351 1.563 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 88.726 0.270 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160105,13 +159861,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.113 0.057 199.1 +63: Time: 0.015 0.008 198.7 63: (ns/day) (hour/ns) -63: Performance: 13.750 1.745 +63: Performance: 99.792 0.241 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (368 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -160165,7 +159921,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160224,10 +159980,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.061 0.031 198.9 +63: Time: 0.023 0.011 199.1 63: (ns/day) (hour/ns) -63: Performance: 47.684 0.503 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 128.407 0.187 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160244,10 +160000,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.032 197.8 +63: Time: 0.015 0.007 198.0 63: (ns/day) (hour/ns) -63: Performance: 24.478 0.980 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 104.800 0.229 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160264,13 +160020,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.097 0.049 199.4 +63: Time: 0.015 0.008 198.5 63: (ns/day) (hour/ns) -63: Performance: 16.020 1.498 +63: Performance: 103.395 0.232 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (204 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (49 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -160324,7 +160080,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160382,13 +160138,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.159 0.080 199.7 +63: Time: 0.021 0.011 199.5 63: (ns/day) (hour/ns) -63: Performance: 18.414 1.303 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 137.541 0.174 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160405,10 +160159,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.115 0.058 199.5 +63: Time: 0.032 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 13.508 1.777 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 48.489 0.495 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160424,17 +160178,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 17 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.147 0.074 199.5 +63: Time: 0.022 0.011 199.2 63: (ns/day) (hour/ns) -63: Performance: 10.549 2.275 +63: Performance: 71.852 0.334 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (412 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (60 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -160488,7 +160239,7 @@ 63: 63: 63: There were 4 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160547,10 +160298,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.223 0.112 199.8 +63: Time: 0.028 0.014 199.7 63: (ns/day) (hour/ns) -63: Performance: 13.162 1.823 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 105.680 0.227 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160567,10 +160318,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.150 0.075 199.6 +63: Time: 0.022 0.011 199.5 63: (ns/day) (hour/ns) -63: Performance: 10.316 2.327 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 70.522 0.340 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -160587,13 +160338,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.129 0.065 199.5 +63: Time: 0.023 0.012 199.0 63: (ns/day) (hour/ns) -63: Performance: 11.997 2.000 +63: Performance: 67.565 0.355 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (526 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (60 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -160635,7 +160386,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160693,10 +160444,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.302 0.151 199.7 +63: Time: 0.017 0.009 198.9 63: (ns/day) (hour/ns) -63: Performance: 9.699 2.475 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 167.960 0.143 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160712,10 +160463,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.282 0.141 199.7 +63: Time: 0.023 0.012 198.8 63: (ns/day) (hour/ns) -63: Performance: 5.500 4.364 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 67.608 0.355 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160731,13 +160482,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.144 0.072 199.5 +63: Time: 0.016 0.008 198.5 63: (ns/day) (hour/ns) -63: Performance: 10.741 2.234 +63: Performance: 98.099 0.245 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (747 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (66 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -160779,7 +160530,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -160839,10 +160590,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.191 0.096 199.3 +63: Time: 0.018 0.009 199.0 63: (ns/day) (hour/ns) -63: Performance: 15.333 1.565 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 158.427 0.151 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -160860,10 +160611,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.296 0.149 198.9 +63: Time: 0.018 0.009 198.3 63: (ns/day) (hour/ns) -63: Performance: 5.229 4.590 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 86.604 0.277 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.729 to 0.809 63: @@ -160881,13 +160632,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.079 0.040 199.3 +63: Time: 0.021 0.011 199.0 63: (ns/day) (hour/ns) -63: Performance: 19.530 1.229 +63: Performance: 73.229 0.328 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (1078 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (144 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -160929,7 +160680,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -160987,10 +160738,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.110 0.055 199.5 +63: Time: 0.019 0.010 198.9 63: (ns/day) (hour/ns) -63: Performance: 26.673 0.900 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 154.065 0.156 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161005,14 +160756,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 25 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.453 0.227 199.5 +63: Time: 0.028 0.014 198.9 63: (ns/day) (hour/ns) -63: Performance: 3.422 7.014 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 54.479 0.441 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161028,13 +160776,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 3.680 1.840 200.0 +63: Time: 0.021 0.011 198.6 63: (ns/day) (hour/ns) -63: Performance: 0.423 56.805 +63: Performance: 72.486 0.331 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (2408 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (68 ms) 63: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -161076,7 +160824,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -161136,10 +160884,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.175 0.088 199.1 +63: Time: 0.023 0.012 199.2 63: (ns/day) (hour/ns) -63: Performance: 16.717 1.436 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 127.051 0.189 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -161157,10 +160905,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.149 0.075 197.4 +63: Time: 0.043 0.021 199.3 63: (ns/day) (hour/ns) -63: Performance: 10.313 2.327 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 36.247 0.662 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 20, rlist from 0.751 to 0.848 63: @@ -161178,14 +160926,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.231 0.116 199.6 +63: Time: 0.037 0.019 199.5 63: (ns/day) (hour/ns) -63: Performance: 6.716 3.574 +63: Performance: 41.997 0.571 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (577 ms) -63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (6324 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (91 ms) +63: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (591 ms total) 63: 63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -161215,7 +160963,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161257,10 +161005,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.766 0.383 199.9 +63: Time: 0.019 0.010 199.3 63: (ns/day) (hour/ns) -63: Performance: 3.833 6.262 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 151.836 0.158 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161276,10 +161024,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.194 0.097 199.3 +63: Time: 0.026 0.013 199.4 63: (ns/day) (hour/ns) -63: Performance: 7.999 3.000 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 59.506 0.403 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161294,16 +161042,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.095 0.048 198.7 +63: Time: 0.033 0.016 199.6 63: (ns/day) (hour/ns) -63: Performance: 16.337 1.469 +63: Performance: 47.675 0.503 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (669 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (52 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -161331,7 +161077,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161375,10 +161121,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.203 0.101 199.8 +63: Time: 0.021 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 14.490 1.656 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 142.395 0.169 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161395,13 +161141,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.051 0.026 197.6 +63: Time: 0.022 0.011 199.5 63: (ns/day) (hour/ns) -63: Performance: 29.995 0.800 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 69.155 0.347 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161419,13 +161163,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.109 0.055 199.6 +63: Time: 0.020 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 14.258 1.683 +63: Performance: 76.235 0.315 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (368 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (44 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -161463,7 +161207,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161505,10 +161249,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.049 0.024 199.6 +63: Time: 0.020 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 60.416 0.397 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 143.280 0.168 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161524,10 +161268,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.051 0.026 198.0 +63: Time: 0.020 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 30.445 0.788 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 76.907 0.312 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161543,13 +161287,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.069 0.035 199.2 +63: Time: 0.015 0.007 199.2 63: (ns/day) (hour/ns) -63: Performance: 22.403 1.071 +63: Performance: 106.303 0.226 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (144 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (41 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -161587,7 +161331,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161631,10 +161375,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.070 0.035 199.3 +63: Time: 0.025 0.013 199.5 63: (ns/day) (hour/ns) -63: Performance: 41.953 0.572 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 114.943 0.209 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161652,10 +161396,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.102 0.052 198.7 +63: Time: 0.022 0.011 199.4 63: (ns/day) (hour/ns) -63: Performance: 15.075 1.592 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 70.362 0.341 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161673,13 +161417,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.178 0.089 199.7 +63: Time: 0.016 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 8.703 2.758 +63: Performance: 97.981 0.245 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (295 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (43 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -161707,7 +161451,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161749,10 +161493,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.111 0.056 199.6 +63: Time: 0.022 0.011 199.6 63: (ns/day) (hour/ns) -63: Performance: 26.328 0.912 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 133.572 0.180 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161768,10 +161512,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.106 0.053 199.3 +63: Time: 0.022 0.011 199.7 63: (ns/day) (hour/ns) -63: Performance: 14.557 1.649 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 69.525 0.345 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161787,13 +161531,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.113 0.057 198.9 +63: Time: 0.020 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 13.677 1.755 +63: Performance: 76.344 0.314 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (257 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (42 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -161821,7 +161565,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161865,10 +161609,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.126 0.063 199.7 +63: Time: 0.020 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 23.266 1.032 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 147.259 0.163 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161886,10 +161630,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.097 0.049 198.9 +63: Time: 0.021 0.010 199.7 63: (ns/day) (hour/ns) -63: Performance: 15.920 1.508 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 74.741 0.321 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -161907,13 +161651,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.113 0.057 198.8 +63: Time: 0.026 0.013 199.6 63: (ns/day) (hour/ns) -63: Performance: 13.737 1.747 +63: Performance: 59.870 0.401 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (243 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (47 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -161941,7 +161685,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -161983,10 +161727,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.142 0.071 199.8 +63: Time: 0.020 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 20.733 1.158 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 146.305 0.164 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162002,10 +161746,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.082 0.041 199.6 +63: Time: 0.016 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 19.021 1.262 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 98.134 0.245 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162021,13 +161765,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.110 0.055 199.1 +63: Time: 0.016 0.008 198.9 63: (ns/day) (hour/ns) -63: Performance: 14.042 1.709 +63: Performance: 98.252 0.244 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (271 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (38 ms) 63: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -162055,7 +161799,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -162099,10 +161843,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.112 0.056 199.5 +63: Time: 0.020 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 26.213 0.916 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 148.427 0.162 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -162120,10 +161864,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.116 0.058 199.1 +63: Time: 0.018 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 13.338 1.799 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 84.935 0.283 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Changing nstlist from 8 to 100, rlist from 0.702 to 0.74 63: @@ -162141,14 +161885,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.077 0.039 199.0 +63: Time: 0.012 0.006 198.5 63: (ns/day) (hour/ns) -63: Performance: 20.038 1.198 +63: Performance: 125.887 0.191 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (246 ms) -63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (2499 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (36 ms) +63: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (347 ms total) 63: 63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162188,7 +161932,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162230,13 +161974,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.304 0.152 199.8 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 9.643 2.489 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 244.497 0.098 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162253,10 +161995,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.090 0.045 199.5 +63: Time: 0.011 0.005 198.8 63: (ns/day) (hour/ns) -63: Performance: 17.281 1.389 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 144.339 0.166 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162273,13 +162015,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.073 0.037 199.1 +63: Time: 0.013 0.006 199.0 63: (ns/day) (hour/ns) -63: Performance: 21.247 1.130 +63: Performance: 122.025 0.197 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (542 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (27 ms) 63: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -162317,7 +162059,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162360,10 +162102,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.7 +63: Time: 0.019 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 22.931 1.047 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 157.278 0.153 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162379,14 +162121,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 48 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.215 0.108 199.9 +63: Time: 0.019 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 7.212 3.328 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 83.688 0.287 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -162402,18 +162141,15 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 27 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.151 0.076 199.6 +63: Time: 0.016 0.008 199.3 63: (ns/day) (hour/ns) -63: Performance: 10.277 2.335 +63: Performance: 97.960 0.245 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (324 ms) -63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (867 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (36 ms) +63: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (63 ms total) 63: 63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -162443,7 +162179,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162485,10 +162221,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.076 0.038 199.1 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 38.637 0.621 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 238.358 0.101 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162504,10 +162240,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 198.5 +63: Time: 0.014 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 24.774 0.969 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 110.612 0.217 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162523,13 +162259,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.062 0.031 199.8 +63: Time: 0.018 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 25.164 0.954 +63: Performance: 84.300 0.285 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (165 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (33 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -162557,7 +162293,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162598,13 +162334,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.102 0.051 199.1 +63: Time: 0.013 0.007 199.0 63: (ns/day) (hour/ns) -63: Performance: 28.774 0.834 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 219.629 0.109 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162620,10 +162354,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.165 0.083 199.7 +63: Time: 0.015 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 9.394 2.555 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 105.271 0.228 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162639,13 +162373,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.064 0.032 199.2 +63: Time: 0.015 0.007 199.1 63: (ns/day) (hour/ns) -63: Performance: 24.097 0.996 +63: Performance: 106.393 0.226 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (244 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (34 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -162683,7 +162417,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162725,10 +162459,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.071 0.036 199.5 +63: Time: 0.015 0.008 199.1 63: (ns/day) (hour/ns) -63: Performance: 41.190 0.583 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 191.091 0.126 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162744,10 +162478,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.063 0.032 198.9 +63: Time: 0.016 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 24.628 0.974 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 98.707 0.243 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162763,13 +162497,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.077 0.039 197.0 +63: Time: 0.016 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 19.785 1.213 +63: Performance: 97.036 0.247 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (190 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (35 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -162807,7 +162541,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162849,10 +162583,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.5 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 33.373 0.719 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 240.733 0.100 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162868,10 +162602,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.128 0.064 199.3 +63: Time: 0.012 0.006 198.5 63: (ns/day) (hour/ns) -63: Performance: 12.062 1.990 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 126.082 0.190 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162887,13 +162621,13 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.216 0.108 199.6 +63: Time: 0.012 0.006 198.9 63: (ns/day) (hour/ns) -63: Performance: 7.183 3.341 +63: Performance: 132.986 0.180 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (441 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (28 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -162921,7 +162655,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162963,10 +162697,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.142 0.071 199.7 +63: Time: 0.016 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 20.667 1.161 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 184.432 0.130 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -162981,14 +162715,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 34 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.143 0.072 199.7 +63: Time: 0.022 0.011 199.7 63: (ns/day) (hour/ns) -63: Performance: 10.836 2.215 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 71.212 0.337 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163003,17 +162734,14 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 41 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.266 0.137 193.6 +63: Time: 0.017 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 5.662 4.239 +63: Performance: 88.883 0.270 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (340 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (37 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -163041,7 +162769,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163083,10 +162811,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.442 0.221 199.9 +63: Time: 0.022 0.011 199.7 63: (ns/day) (hour/ns) -63: Performance: 6.647 3.611 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 135.588 0.177 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163101,14 +162829,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 16 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.159 0.080 199.6 +63: Time: 0.021 0.010 199.7 63: (ns/day) (hour/ns) -63: Performance: 9.743 2.463 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 75.639 0.317 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163124,15 +162849,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.183 0.092 199.4 +63: Time: 0.019 0.010 199.4 63: (ns/day) (hour/ns) -63: Performance: 8.488 2.828 +63: Performance: 80.041 0.300 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (544 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (43 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 -63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (4 ms) +63: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 63: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -163160,7 +162885,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163202,10 +162927,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.114 0.057 199.6 +63: Time: 0.016 0.008 199.5 63: (ns/day) (hour/ns) -63: Performance: 25.791 0.931 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 182.579 0.131 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163221,10 +162946,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.216 0.108 199.4 +63: Time: 0.018 0.009 199.6 63: (ns/day) (hour/ns) -63: Performance: 7.174 3.345 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 85.252 0.282 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163239,18 +162964,15 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 15 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.165 0.083 199.3 +63: Time: 0.024 0.012 199.1 63: (ns/day) (hour/ns) -63: Performance: 9.377 2.559 +63: Performance: 64.788 0.370 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (460 ms) -63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (2392 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (39 ms) +63: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (252 ms total) 63: 63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 63: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163280,7 +163002,7 @@ 63: Number of degrees of freedom in T-Coupling group System is 33.00 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163321,14 +163043,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 36 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.311 0.156 199.9 +63: Time: 0.018 0.009 199.4 63: (ns/day) (hour/ns) -63: Performance: 9.438 2.543 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 158.844 0.151 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163343,14 +163062,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 25 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.348 0.174 199.9 +63: Time: 0.019 0.009 199.5 63: (ns/day) (hour/ns) -63: Performance: 4.464 5.377 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 82.334 0.291 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163366,14 +163082,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.111 0.056 199.2 +63: Time: 0.016 0.008 199.2 63: (ns/day) (hour/ns) -63: Performance: 13.983 1.716 +63: Performance: 95.547 0.251 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (490 ms) -63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (490 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (37 ms) +63: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (37 ms total) 63: 63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -163427,7 +163143,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163474,10 +163190,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.274 0.137 199.7 +63: Time: 0.026 0.013 199.3 63: (ns/day) (hour/ns) -63: Performance: 10.722 2.238 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 111.276 0.216 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163494,10 +163210,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.110 0.055 199.1 +63: Time: 0.030 0.015 199.4 63: (ns/day) (hour/ns) -63: Performance: 14.059 1.707 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 50.883 0.472 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163513,16 +163229,14 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.142 0.071 199.0 +63: Time: 0.022 0.011 199.2 63: (ns/day) (hour/ns) -63: Performance: 10.887 2.204 +63: Performance: 70.402 0.341 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (371 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (51 ms) 63: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -163574,7 +163288,7 @@ 63: 2 3 5 1.112 nm 1.000 nm 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163620,14 +163334,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 100 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.331 0.166 199.9 +63: Time: 0.037 0.019 199.7 63: (ns/day) (hour/ns) -63: Performance: 8.866 2.707 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 79.181 0.303 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163643,14 +163354,11 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 33 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.336 0.168 199.8 +63: Time: 0.032 0.016 199.7 63: (ns/day) (hour/ns) -63: Performance: 4.620 5.195 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 48.802 0.492 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -163667,18 +163375,18 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.144 0.072 199.6 +63: Time: 0.025 0.013 199.3 63: (ns/day) (hour/ns) -63: Performance: 10.801 2.222 +63: Performance: 62.188 0.386 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (627 ms) -63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (998 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (60 ms) +63: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (112 ms total) 63: 63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -63: Setting the AWH bias MC random seed to 1607399347 +63: Setting the AWH bias MC random seed to -682754573 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163709,7 +163417,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -50602145 +63: Setting the AWH bias MC random seed to -73437185 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163740,7 +163448,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163790,10 +163498,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.238 0.119 199.4 +63: Time: 0.041 0.020 198.9 63: (ns/day) (hour/ns) -63: Performance: 12.319 1.948 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 71.688 0.335 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163809,10 +163517,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.141 0.071 198.9 +63: Time: 0.040 0.020 198.3 63: (ns/day) (hour/ns) -63: Performance: 10.938 2.194 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 38.519 0.623 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163828,15 +163536,15 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.159 0.080 199.1 +63: Time: 0.040 0.020 198.9 63: (ns/day) (hour/ns) -63: Performance: 9.712 2.471 +63: Performance: 38.219 0.628 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (502 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (98 ms) 63: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -63: Setting the AWH bias MC random seed to -335609985 +63: Setting the AWH bias MC random seed to 1375041407 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163867,7 +163575,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Setting the AWH bias MC random seed to -301989953 +63: Setting the AWH bias MC random seed to -1384185999 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 63: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -163898,7 +163606,7 @@ 63: 3 1 0 158.667 deg 0.000 deg 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163947,13 +163655,11 @@ 63: 63: Writing final coordinates. 63: -63: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.335 0.168 199.6 +63: Time: 0.029 0.015 198.4 63: (ns/day) (hour/ns) -63: Performance: 8.756 2.741 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 101.134 0.237 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163969,10 +163675,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.127 0.064 198.8 +63: Time: 0.027 0.014 198.4 63: (ns/day) (hour/ns) -63: Performance: 12.194 1.968 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 56.121 0.428 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -163988,14 +163694,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.288 0.144 199.6 +63: Time: 0.025 0.013 198.7 63: (ns/day) (hour/ns) -63: Performance: 5.391 4.452 +63: Performance: 61.099 0.393 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (656 ms) -63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (1159 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (79 ms) +63: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (177 ms total) 63: 63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 63: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -164031,7 +163737,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -164089,10 +163795,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.201 0.101 199.8 +63: Time: 0.070 0.035 199.8 63: (ns/day) (hour/ns) -63: Performance: 14.613 1.642 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 41.734 0.575 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -164108,10 +163814,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.168 0.084 199.8 +63: Time: 0.035 0.018 199.7 63: (ns/day) (hour/ns) -63: Performance: 9.254 2.593 -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Performance: 43.916 0.546 +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Using 1 MPI thread 63: Using 2 OpenMP threads @@ -164127,14 +163833,14 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.225 0.113 199.4 +63: Time: 0.032 0.016 198.9 63: (ns/day) (hour/ns) -63: Performance: 6.903 3.477 +63: Performance: 48.296 0.497 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as double precision energy file 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (628 ms) -63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (628 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (105 ms) +63: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (106 ms total) 63: 63: [----------] 3 tests from Checking/InitialConstraintsTest 63: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -164153,7 +163859,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -164166,7 +163872,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 2003763195 +63: Setting the LD random seed to -856744073 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -164191,11 +163897,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.151 0.076 199.7 +63: Time: 0.009 0.004 198.3 63: (ns/day) (hour/ns) -63: Performance: 2.280 10.528 +63: Performance: 38.808 0.618 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (144 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (10 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/1 63: Number of degrees of freedom in T-Coupling group rest is 11.00 63: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -164212,7 +163918,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -164225,7 +163931,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -1084262801 +63: Setting the LD random seed to -168329473 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -164249,15 +163955,12 @@ 63: 63: Writing final coordinates. 63: -63: NOTE: 11 % of the run time was spent in pair search, -63: you might want to increase nstlist (this has no effect on accuracy) -63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.148 0.074 199.7 +63: Time: 0.010 0.005 199.1 63: (ns/day) (hour/ns) -63: Performance: 2.339 10.262 +63: Performance: 35.971 0.667 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (101 ms) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (9 ms) 63: [ RUN ] Checking/InitialConstraintsTest.Works/2 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -164280,7 +163983,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI thread @@ -164293,7 +163996,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -327239681 +63: Setting the LD random seed to 1719524959 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -164318,17 +164021,17 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.048 0.024 199.3 +63: Time: 0.011 0.006 198.8 63: (ns/day) (hour/ns) -63: Performance: 7.110 3.376 +63: Performance: 30.367 0.790 63: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as double precision energy file -63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (58 ms) -63: [----------] 3 tests from Checking/InitialConstraintsTest (305 ms total) +63: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (11 ms) +63: [----------] 3 tests from Checking/InitialConstraintsTest (30 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 76 tests from 13 test suites ran. (31091 ms total) +63: [==========] 76 tests from 13 test suites ran. (5118 ms total) 63: [ PASSED ] 76 tests. -63/87 Test #63: MdrunIOTests .............................. Passed 31.15 sec +63/87 Test #63: MdrunIOTests .............................. Passed 5.13 sec test 64 Start 64: MdrunTestsOneRank @@ -164360,7 +164063,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Update groups can not be used for this system because there are three or more consecutively coupled constraints 64: @@ -164380,7 +164083,7 @@ 64: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 64: starting mdrun 'Channel_coco in octane membrane' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -382910465 +64: Setting the LD random seed to -268513857 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -164422,14 +164125,14 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 24 % of the run time was spent in pair search, +64: NOTE: 34 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 3.384 1.692 200.0 +64: Time: 0.315 0.157 199.9 64: (ns/day) (hour/ns) -64: Performance: 0.766 31.341 -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Performance: 8.237 2.914 +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 64: @@ -164454,15 +164157,15 @@ 64: 64: Writing final coordinates. 64: -64: NOTE: 21 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 1.385 0.693 199.9 +64: Time: 0.220 0.110 199.9 64: (ns/day) (hour/ns) -64: Performance: 1.871 12.830 -64: [ OK ] CompelTest.SwapCanRun (5125 ms) -64: [----------] 1 test from CompelTest (5125 ms total) +64: Performance: 11.752 2.042 +64: [ OK ] CompelTest.SwapCanRun (644 ms) +64: [----------] 1 test from CompelTest (644 ms total) 64: 64: [----------] 6 tests from BondedInteractionsTest 64: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -164489,7 +164192,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164505,21 +164208,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 72 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.034 0.017 199.7 +64: Time: 0.001 0.000 183.9 64: (ns/day) (hour/ns) -64: Performance: 5.066 4.737 -64: Setting the LD random seed to 2125937647 +64: Performance: 295.104 0.081 +64: Setting the LD random seed to -268849345 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalBondWorks (45 ms) +64: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -164544,7 +164247,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164560,21 +164263,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 11 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 187.2 +64: Time: 0.000 0.000 184.6 64: (ns/day) (hour/ns) -64: Performance: 152.520 0.157 -64: Setting the LD random seed to -1142202889 +64: Performance: 377.487 0.064 +64: Setting the LD random seed to -108743 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (40 ms) +64: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 64: [ RUN ] BondedInteractionsTest.NormalAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -164599,7 +164302,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164615,21 +164318,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 19 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 186.8 +64: Time: 0.000 0.000 184.2 64: (ns/day) (hour/ns) -64: Performance: 189.831 0.126 -64: Setting the LD random seed to -229892 +64: Performance: 363.478 0.066 +64: Setting the LD random seed to -4785305 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalAngleWorks (25 ms) +64: [ OK ] BondedInteractionsTest.NormalAngleWorks (5 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -164654,7 +164357,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164670,21 +164373,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 11 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 187.3 +64: Time: 0.000 0.000 184.9 64: (ns/day) (hour/ns) -64: Performance: 133.427 0.180 -64: Setting the LD random seed to 2012081471 +64: Performance: 329.743 0.073 +64: Setting the LD random seed to -10649618 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (42 ms) +64: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 64: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -164709,7 +164412,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164725,21 +164428,21 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 18 % of the run time was spent in pair search, +64: NOTE: 12 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 161.0 +64: Time: 0.000 0.000 185.1 64: (ns/day) (hour/ns) -64: Performance: 122.511 0.196 -64: Setting the LD random seed to -100682014 +64: Performance: 360.227 0.067 +64: Setting the LD random seed to 1992293309 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (15 ms) +64: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 64: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -164764,7 +164467,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164780,22 +164483,19 @@ 64: Reading frames from gro file 'A single butane', 4 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 21 % of the run time was spent in pair search, -64: you might want to increase nstlist (this has no effect on accuracy) -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 186.9 +64: Time: 0.001 0.000 187.4 64: (ns/day) (hour/ns) -64: Performance: 215.067 0.112 -64: Setting the LD random seed to -1294730251 +64: Performance: 293.431 0.082 +64: Setting the LD random seed to -270860807 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: 64: Excluding 3 bonded neighbours molecule type 'butane' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (17 ms) -64: [----------] 6 tests from BondedInteractionsTest (187 ms total) +64: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +64: [----------] 6 tests from BondedInteractionsTest (31 ms total) 64: 64: [----------] 2 tests from BoxDeformationTest 64: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -164817,7 +164517,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164831,26 +164531,26 @@ 64: starting mdrun 'Argon' 64: 0 steps, 0.0 ps. 64: -64: NOTE: 24 % of the run time was spent in pair search, +64: NOTE: 23 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 166.5 +64: Time: 0.000 0.000 161.5 64: (ns/day) (hour/ns) -64: Performance: 443.559 0.054 +64: Performance: 824.546 0.029 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -553667925 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -209719719 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: -64: Setting gen_seed to -1107952226 +64: Setting gen_seed to -637675777 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (18 ms) +64: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (4 ms) 64: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -164866,7 +164566,7 @@ 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164879,7 +164579,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 20 steps, 0.0 ps. -64: Setting the LD random seed to -270641985 +64: Setting the LD random seed to 2130310350 64: 64: Generated 330891 of the 330891 non-bonded parameter combinations 64: @@ -164898,12 +164598,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.793 0.396 200.0 +64: Time: 0.072 0.036 199.7 64: (ns/day) (hour/ns) -64: Performance: 9.155 2.622 +64: Performance: 101.115 0.237 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1881 ms) -64: [----------] 2 tests from BoxDeformationTest (1900 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (301 ms) +64: [----------] 2 tests from BoxDeformationTest (306 ms total) 64: 64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -164929,7 +164629,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -164942,7 +164642,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -547510339 +64: Setting the LD random seed to -805311621 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -164963,9 +164663,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.191 0.096 199.6 +64: Time: 0.076 0.038 199.6 64: (ns/day) (hour/ns) -64: Performance: 4.504 5.328 +64: Performance: 11.274 2.129 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -164988,7 +164688,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165001,7 +164701,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -671088641 +64: Setting the LD random seed to -1082983493 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -165022,9 +164722,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.251 0.126 199.8 +64: Time: 0.027 0.013 199.3 64: (ns/day) (hour/ns) -64: Performance: 3.438 6.980 +64: Performance: 32.378 0.741 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -165032,7 +164732,7 @@ 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1352 ms) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (342 ms) 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -165056,7 +164756,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165069,7 +164769,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to -20971779 +64: Setting the LD random seed to -37888593 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -165090,9 +164790,9 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.143 0.071 199.7 +64: Time: 0.014 0.007 198.5 64: (ns/day) (hour/ns) -64: Performance: 6.051 3.966 +64: Performance: 62.956 0.381 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -165115,7 +164815,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -165130,7 +164830,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'UNNAMED in water' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 2144271351 +64: Setting the LD random seed to 2011100981 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -165151,17 +164851,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.091 0.046 198.7 +64: Time: 0.017 0.009 198.3 64: (ns/day) (hour/ns) -64: Performance: 9.474 2.533 +64: Performance: 50.272 0.477 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (266 ms) -64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1619 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (42 ms) +64: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (385 ms total) 64: 64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 64: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -165180,7 +164880,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165193,7 +164893,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 930839964 +64: Setting the LD random seed to -810066145 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -165207,12 +164907,10 @@ 64: 64: Writing final coordinates. 64: -64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.172 0.086 199.6 +64: Time: 0.024 0.012 198.9 64: (ns/day) (hour/ns) -64: Performance: 5.014 4.787 +64: Performance: 35.810 0.670 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 64: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -165228,7 +164926,7 @@ 64: 2 3 5 1.112 nm 1.000 nm 64: 64: There was 1 NOTE -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 64: Can not increase nstlist because an NVE ensemble is used @@ -165243,7 +164941,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'spc2' 64: 4 steps, 0.0 ps. -64: Setting the LD random seed to 2143285213 +64: Setting the LD random seed to -4263947 64: 64: Generated 3 of the 3 non-bonded parameter combinations 64: @@ -165258,17 +164956,17 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.049 0.025 198.7 +64: Time: 0.027 0.013 199.3 64: (ns/day) (hour/ns) -64: Performance: 17.400 1.379 +64: Performance: 32.470 0.739 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 64: 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 64: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (229 ms) -64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (229 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (36 ms) +64: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (36 ms total) 64: 64: [----------] 12 tests from FreezeWorks/FreezeGroupTest 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -165312,7 +165010,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165346,12 +165044,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.134 0.067 199.5 +64: Time: 0.295 0.148 199.9 64: (ns/day) (hour/ns) -64: Performance: 11.565 2.075 +64: Performance: 5.262 4.561 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (189 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (158 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -165392,7 +165090,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165426,12 +165124,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.126 0.063 199.1 +64: Time: 0.014 0.007 198.6 64: (ns/day) (hour/ns) -64: Performance: 12.296 1.952 +64: Performance: 112.850 0.213 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (144 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (17 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -165473,7 +165171,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165507,12 +165205,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.080 0.040 199.0 +64: Time: 2.513 1.256 200.0 64: (ns/day) (hour/ns) -64: Performance: 19.378 1.239 +64: Performance: 0.619 38.780 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (128 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (1266 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -165554,7 +165252,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165588,12 +165286,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.066 0.033 199.0 +64: Time: 0.023 0.011 199.2 64: (ns/day) (hour/ns) -64: Performance: 23.395 1.026 +64: Performance: 68.536 0.350 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (140 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (23 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -165634,7 +165332,7 @@ 64: There were 5 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -165667,15 +165365,13 @@ 64: 64: Writing final coordinates. 64: -64: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.111 0.056 197.5 +64: Time: 0.013 0.006 198.6 64: (ns/day) (hour/ns) -64: Performance: 13.811 1.738 +64: Performance: 122.553 0.196 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (111 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (16 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 64: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 64: Parrinello-Rahman is not implemented in md-vv. @@ -165715,7 +165411,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -165750,12 +165446,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.072 0.036 199.0 +64: Time: 0.014 0.007 198.9 64: (ns/day) (hour/ns) -64: Performance: 21.353 1.124 +64: Performance: 111.454 0.215 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (120 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (20 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -165791,7 +165487,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -165826,12 +165522,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.088 0.044 199.3 +64: Time: 0.019 0.010 199.0 64: (ns/day) (hour/ns) -64: Performance: 17.640 1.361 +64: Performance: 80.818 0.297 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (174 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (22 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -165867,7 +165563,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 64: @@ -165902,12 +165598,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.095 0.048 198.8 +64: Time: 0.016 0.008 198.8 64: (ns/day) (hour/ns) -64: Performance: 16.215 1.480 +64: Performance: 93.732 0.256 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (129 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (20 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -165943,7 +165639,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -165978,12 +165674,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.036 0.018 198.4 +64: Time: 0.017 0.008 199.1 64: (ns/day) (hour/ns) -64: Performance: 43.410 0.553 +64: Performance: 92.140 0.260 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (141 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (41 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -166019,7 +165715,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -166054,12 +165750,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.186 0.093 199.5 +64: Time: 0.017 0.009 199.0 64: (ns/day) (hour/ns) -64: Performance: 8.319 2.885 +64: Performance: 88.550 0.271 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (177 ms) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (41 ms) 64: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -166095,7 +165791,7 @@ 64: There were 4 NOTEs 64: 64: There was 1 WARNING -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 64: @@ -166130,13 +165826,13 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.107 0.054 199.4 +64: Time: 0.014 0.007 198.6 64: (ns/day) (hour/ns) -64: Performance: 14.513 1.654 +64: Performance: 107.293 0.224 64: 64: -64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (311 ms) -64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1770 ms total) +64: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (40 ms) +64: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1670 ms total) 64: 64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -166164,7 +165860,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -166183,7 +165879,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -1937781964 +64: Setting gen_seed to -139297669 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -166192,11 +165888,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.096 0.048 199.4 +64: Time: 0.019 0.010 199.3 64: (ns/day) (hour/ns) -64: Performance: 32.457 0.739 +64: Performance: 159.264 0.151 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (98 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (16 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -166221,7 +165917,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -166240,7 +165936,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -2392075 +64: Setting gen_seed to -1476401313 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -166249,11 +165945,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.119 0.059 199.4 +64: Time: 0.013 0.007 198.3 64: (ns/day) (hour/ns) -64: Performance: 26.145 0.918 +64: Performance: 234.134 0.103 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (130 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (11 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -166279,7 +165975,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI thread @@ -166298,7 +165994,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to -610304029 +64: Setting gen_seed to 1610448591 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -166307,11 +166003,11 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.071 0.036 199.2 +64: Time: 0.016 0.008 198.7 64: (ns/day) (hour/ns) -64: Performance: 43.343 0.554 +64: Performance: 189.006 0.127 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (56 ms) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (13 ms) 64: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -166336,7 +166032,7 @@ 64: Net Acceleration in Z direction, will not be corrected 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 64: Can not increase nstlist because verlet-buffer-tolerance is not set or used 64: Using 1 MPI thread @@ -166355,7 +166051,7 @@ 64: 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: -64: Setting gen_seed to 1914682071 +64: Setting gen_seed to -597760309 64: 64: Velocities were taken from a Maxwell distribution at 0 K 64: @@ -166364,19 +166060,19 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.074 0.037 198.6 +64: Time: 0.016 0.008 199.2 64: (ns/day) (hour/ns) -64: Performance: 41.584 0.577 +64: Performance: 190.008 0.126 64: -64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (57 ms) -64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (343 ms total) +64: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (12 ms) +64: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (54 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 28 tests from 7 test suites ran. (12946 ms total) +64: [==========] 28 tests from 7 test suites ran. (3460 ms total) 64: [ PASSED ] 27 tests. 64: [ SKIPPED ] 1 test, listed below: 64: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -64/87 Test #64: MdrunTestsOneRank ......................... Passed 13.05 sec +64/87 Test #64: MdrunTestsOneRank ......................... Passed 3.48 sec test 65 Start 65: MdrunTestsTwoRanks @@ -166408,7 +166104,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Update groups can not be used for this system because there are three or more consecutively coupled constraints 65: @@ -166428,7 +166124,7 @@ 65: SWAP: Channel 1 flux history for ion type CL- (charge -1): 0 molecules 65: starting mdrun 'Channel_coco in octane membrane' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -17 +65: Setting the LD random seed to 1039357075 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -166473,20 +166169,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 13.5%. -65: The balanceable part of the MD step is 26%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 3.5%. +65: Average load imbalance: 3.2%. +65: The balanceable part of the MD step is 25%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.8%. 65: 65: -65: NOTE: 23 % of the run time was spent in domain decomposition, -65: 18 % of the run time was spent in pair search, +65: NOTE: 5 % of the run time was spent in domain decomposition, +65: 25 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 5.870 1.468 399.9 +65: Time: 0.433 0.108 399.7 65: (ns/day) (hour/ns) -65: Performance: 0.883 27.183 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 11.969 2.005 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 65: @@ -166511,15 +166207,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 14 % of the run time was spent in pair search, +65: NOTE: 16 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.624 0.656 399.8 +65: Time: 0.306 0.077 399.5 65: (ns/day) (hour/ns) -65: Performance: 1.975 12.154 -65: [ OK ] CompelTest.SwapCanRun (5519 ms) -65: [----------] 1 test from CompelTest (5519 ms total) +65: Performance: 16.918 1.419 +65: [ OK ] CompelTest.SwapCanRun (573 ms) +65: [----------] 1 test from CompelTest (573 ms total) 65: 65: [----------] 6 tests from BondedInteractionsTest 65: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -166546,7 +166242,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166562,22 +166258,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 61 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 20 % of the run time was spent in domain decomposition, +65: 15 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.219 0.055 400.0 +65: Time: 0.001 0.000 376.5 65: (ns/day) (hour/ns) -65: Performance: 1.580 15.188 -65: Setting the LD random seed to -2326786 +65: Performance: 239.200 0.100 +65: Setting the LD random seed to 2143760370 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalBondWorks (268 ms) +65: [ OK ] BondedInteractionsTest.NormalBondWorks (5 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: @@ -166602,7 +166298,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166618,22 +166314,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 61 % of the run time was spent in domain decomposition, -65: 7 % of the run time was spent in pair search, +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 15 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.337 0.084 399.7 +65: Time: 0.001 0.000 375.0 65: (ns/day) (hour/ns) -65: Performance: 1.024 23.430 -65: Setting the LD random seed to -675289227 +65: Performance: 277.585 0.086 +65: Setting the LD random seed to 2134629819 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (215 ms) +65: [ OK ] BondedInteractionsTest.TabulatedBondWorks (5 ms) 65: [ RUN ] BondedInteractionsTest.NormalAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: @@ -166658,7 +166354,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166674,22 +166370,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 85 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 21 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.242 0.060 399.6 +65: Time: 0.001 0.000 376.2 65: (ns/day) (hour/ns) -65: Performance: 1.429 16.800 -65: Setting the LD random seed to -1207961993 +65: Performance: 256.467 0.094 +65: Setting the LD random seed to -135500450 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalAngleWorks (199 ms) +65: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: @@ -166714,7 +166410,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166730,25 +166426,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 11 % of the run time was spent in domain decomposition, -65: 11 % of the run time was spent in pair search, +65: NOTE: 21 % of the run time was spent in domain decomposition, +65: 14 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 6 % of the run time was spent communicating energies, -65: you might want to increase some nst* mdp options -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.003 0.001 376.9 +65: Time: 0.001 0.000 375.2 65: (ns/day) (hour/ns) -65: Performance: 105.622 0.227 -65: Setting the LD random seed to -1610613794 +65: Performance: 256.740 0.093 +65: Setting the LD random seed to -134481201 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (206 ms) +65: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (6 ms) 65: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: @@ -166773,7 +166466,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166789,22 +166482,22 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: -65: NOTE: 13 % of the run time was spent in domain decomposition, -65: 9 % of the run time was spent in pair search, +65: NOTE: 15 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.005 0.001 384.6 +65: Time: 0.001 0.000 377.3 65: (ns/day) (hour/ns) -65: Performance: 65.937 0.364 -65: Setting the LD random seed to -1245714449 +65: Performance: 237.476 0.101 +65: Setting the LD random seed to -1111556740 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (93 ms) +65: [ OK ] BondedInteractionsTest.NormalDihedralWorks (5 ms) 65: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: @@ -166829,7 +166522,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166845,19 +166538,23 @@ 65: Reading frames from gro file 'A single butane', 4 atoms. 65: Reading frame 0 time 0.000 Last frame 0 time 0.000 65: +65: NOTE: 18 % of the run time was spent in domain decomposition, +65: 13 % of the run time was spent in pair search, +65: you might want to increase nstlist (this has no effect on accuracy) +65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.025 0.010 238.6 +65: Time: 0.001 0.000 374.6 65: (ns/day) (hour/ns) -65: Performance: 8.259 2.906 -65: Setting the LD random seed to -33849545 +65: Performance: 282.014 0.085 +65: Setting the LD random seed to -17434497 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: 65: Excluding 3 bonded neighbours molecule type 'butane' 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (108 ms) -65: [----------] 6 tests from BondedInteractionsTest (1093 ms total) +65: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (6 ms) +65: [----------] 6 tests from BondedInteractionsTest (33 ms total) 65: 65: [----------] 2 tests from BoxDeformationTest 65: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -166879,7 +166576,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166893,30 +166590,30 @@ 65: starting mdrun 'Argon' 65: 0 steps, 0.0 ps. 65: -65: NOTE: 59 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, +65: NOTE: 21 % of the run time was spent in domain decomposition, +65: 23 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 22 % of the run time was spent communicating energies, +65: NOTE: 6 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.401 0.108 370.3 +65: Time: 0.001 0.000 320.9 65: (ns/day) (hour/ns) -65: Performance: 1.596 15.038 +65: Performance: 644.532 0.037 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -150997478 +65: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -100680865 65: 65: Generated 1 of the 1 non-bonded parameter combinations 65: 65: Excluding 1 bonded neighbours molecule type 'Argon' 65: -65: Setting gen_seed to -1382156481 +65: Setting gen_seed to -135405857 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (198 ms) +65: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (5 ms) 65: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -166932,7 +166629,7 @@ 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -166945,7 +166642,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 20 steps, 0.0 ps. -65: Setting the LD random seed to -711081985 +65: Setting the LD random seed to -84152934 65: 65: Generated 330891 of the 330891 non-bonded parameter combinations 65: @@ -166966,20 +166663,18 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 2.5%. -65: The balanceable part of the MD step is 16%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.4%. +65: Average load imbalance: 1.0%. +65: The balanceable part of the MD step is 58%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.6%. 65: 65: -65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -65: 65: Core t (s) Wall t (s) (%) -65: Time: 25.985 6.506 399.4 +65: Time: 0.113 0.028 399.2 65: (ns/day) (hour/ns) -65: Performance: 0.558 43.031 +65: Performance: 128.190 0.187 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (10239 ms) -65: [----------] 2 tests from BoxDeformationTest (10437 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (295 ms) +65: [----------] 2 tests from BoxDeformationTest (300 ms total) 65: 65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -167005,7 +166700,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167018,7 +166713,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -8393313 +65: Setting the LD random seed to 1466890215 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -167038,14 +166733,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 27 % of the run time was spent in domain decomposition, -65: 4 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 42 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 3.008 0.752 399.8 +65: Time: 0.040 0.010 396.6 65: (ns/day) (hour/ns) -65: Performance: 0.574 41.796 +65: Performance: 42.460 0.565 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -167068,7 +166762,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167081,7 +166775,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -1619821057 +65: Setting the LD random seed to -1109481665 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -167101,12 +166795,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +65: NOTE: 42 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 5.632 1.430 393.9 +65: Time: 0.032 0.008 396.6 65: (ns/day) (hour/ns) -65: Performance: 0.302 79.439 +65: Performance: 54.086 0.444 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (double precision) @@ -167114,7 +166809,7 @@ 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (4295 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (314 ms) 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: @@ -167138,7 +166833,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167151,7 +166846,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -1075331335 +65: Setting the LD random seed to -675317129 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -167171,13 +166866,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 23 % of the run time was spent communicating energies, +65: NOTE: 40 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.476 0.119 398.7 +65: Time: 0.035 0.009 397.0 65: (ns/day) (hour/ns) -65: Performance: 3.622 6.627 +65: Performance: 48.921 0.491 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -167200,7 +166895,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -167215,7 +166910,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'UNNAMED in water' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 601454591 +65: Setting the LD random seed to 872136571 65: 65: Generated 2211 of the 2211 non-bonded parameter combinations 65: @@ -167235,25 +166930,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 22 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 9 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 3.609 0.903 399.9 +65: Time: 0.077 0.019 398.6 65: (ns/day) (hour/ns) -65: Performance: 0.479 50.143 +65: Performance: 22.314 1.076 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (1854 ms) -65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (6149 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (60 ms) +65: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (375 ms total) 65: 65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 65: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -167272,7 +166963,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167285,7 +166976,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to 1023117309 +65: Setting the LD random seed to -1080134172 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -167299,17 +166990,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 18 % of the run time was spent in domain decomposition, -65: 6 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 7 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 3.234 0.809 399.9 +65: Time: 0.047 0.012 397.8 65: (ns/day) (hour/ns) -65: Performance: 0.534 44.920 +65: Performance: 36.441 0.659 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 65: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance @@ -167325,7 +167012,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 65: Can not increase nstlist because an NVE ensemble is used @@ -167340,7 +167027,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 4 steps, 0.0 ps. -65: Setting the LD random seed to -721648863 +65: Setting the LD random seed to -973316226 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -167354,20 +167041,21 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +65: NOTE: 48 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.182 0.546 399.6 +65: Time: 0.041 0.010 397.5 65: (ns/day) (hour/ns) -65: Performance: 0.791 30.342 +65: Performance: 41.743 0.575 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 65: 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (1919 ms) -65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (1919 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (34 ms) +65: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (34 ms total) 65: 65: [----------] 12 tests from FreezeWorks/FreezeGroupTest 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -167411,7 +167099,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167447,27 +167135,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 29.1%. -65: The balanceable part of the MD step is 42%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 12.1%. +65: Average load imbalance: 20.1%. +65: The balanceable part of the MD step is 41%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 8.3%. 65: -65: NOTE: 12.1 % of the available CPU time was lost due to load imbalance +65: NOTE: 8.3 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 36 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.660 0.676 393.2 +65: Time: 0.026 0.007 394.3 65: (ns/day) (hour/ns) -65: Performance: 1.150 20.878 +65: Performance: 118.219 0.203 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (1070 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (18 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -167508,7 +167196,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167544,26 +167232,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 18.1%. -65: The balanceable part of the MD step is 47%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 8.4%. +65: Average load imbalance: 19.2%. +65: The balanceable part of the MD step is 42%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 8.0%. 65: -65: NOTE: 8.4 % of the available CPU time was lost due to load imbalance +65: NOTE: 8.0 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); 65: e.g. by using fewer domains along the box dimension in which there is 65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +65: NOTE: 45 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.310 0.613 376.6 +65: Time: 0.027 0.007 397.0 65: (ns/day) (hour/ns) -65: Performance: 1.268 18.927 +65: Performance: 112.366 0.214 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (957 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (17 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -167605,7 +167294,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167641,18 +167330,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 11.9%. -65: The balanceable part of the MD step is 0%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.0%. +65: Average load imbalance: 23.6%. +65: The balanceable part of the MD step is 45%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 10.7%. 65: +65: NOTE: 10.7 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. +65: +65: NOTE: 45 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 6.625 1.678 394.8 +65: Time: 0.034 0.009 396.8 65: (ns/day) (hour/ns) -65: Performance: 0.463 51.787 +65: Performance: 91.449 0.262 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (2485 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (19 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -167694,7 +167392,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167730,25 +167428,27 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 18.7%. -65: The balanceable part of the MD step is 0%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.1%. -65: +65: Average load imbalance: 20.0%. +65: The balanceable part of the MD step is 51%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 10.3%. 65: -65: NOTE: 47 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) +65: NOTE: 10.3 % of the available CPU time was lost due to load imbalance +65: in the domain decomposition. +65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) +65: You can also consider manually changing the decomposition (option -dd); +65: e.g. by using fewer domains along the box dimension in which there is +65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 26 % of the run time was spent communicating energies, +65: NOTE: 43 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.976 0.244 399.6 +65: Time: 0.026 0.007 396.4 65: (ns/day) (hour/ns) -65: Performance: 3.183 7.539 +65: Performance: 118.331 0.203 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (535 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (16 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -167789,7 +167489,7 @@ 65: There were 5 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -167825,11 +167525,11 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 16.4%. -65: The balanceable part of the MD step is 43%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 7.0%. +65: Average load imbalance: 13.4%. +65: The balanceable part of the MD step is 47%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 6.3%. 65: -65: NOTE: 7.0 % of the available CPU time was lost due to load imbalance +65: NOTE: 6.3 % of the available CPU time was lost due to load imbalance 65: in the domain decomposition. 65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) 65: You can also consider manually changing the decomposition (option -dd); @@ -167840,12 +167540,12 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.339 0.087 387.4 +65: Time: 0.046 0.012 397.6 65: (ns/day) (hour/ns) -65: Performance: 8.895 2.698 +65: Performance: 66.671 0.360 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (246 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (22 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 65: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 65: Parrinello-Rahman is not implemented in md-vv. @@ -167885,7 +167585,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -167919,16 +167619,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent communicating energies, +65: NOTE: 44 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.450 0.122 367.7 +65: Time: 0.032 0.008 397.8 65: (ns/day) (hour/ns) -65: Performance: 6.354 3.777 +65: Performance: 95.545 0.251 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (233 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (21 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -167964,7 +167664,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -167998,13 +167698,16 @@ 65: 65: Writing final coordinates. 65: +65: NOTE: 47 % of the run time was spent communicating energies, +65: you might want to increase some nst* mdp options +65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.048 0.288 364.1 +65: Time: 0.062 0.015 398.9 65: (ns/day) (hour/ns) -65: Performance: 2.702 8.882 +65: Performance: 50.394 0.476 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (1295 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (29 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -168040,7 +167743,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Changing nstlist from 8 to 20, rlist from 0.756 to 0.861 65: @@ -168074,16 +167777,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 50 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.238 0.071 333.4 +65: Time: 0.042 0.011 397.7 65: (ns/day) (hour/ns) -65: Performance: 10.883 2.205 +65: Performance: 73.469 0.327 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (204 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (24 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -168119,7 +167822,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -168157,12 +167860,12 @@ 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.240 0.060 398.6 +65: Time: 0.044 0.011 397.5 65: (ns/day) (hour/ns) -65: Performance: 12.888 1.862 +65: Performance: 70.760 0.339 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (394 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (45 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -168198,7 +167901,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -168232,16 +167935,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 49 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.566 0.172 329.7 +65: Time: 0.025 0.006 395.4 65: (ns/day) (hour/ns) -65: Performance: 4.531 5.297 +65: Performance: 121.148 0.198 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (686 ms) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (39 ms) 65: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -168277,7 +167980,7 @@ 65: There were 4 NOTEs 65: 65: There was 1 WARNING -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Changing nstlist from 8 to 100, rlist from 0.735 to 0.832 65: @@ -168311,21 +168014,17 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 46 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: -65: NOTE: 19 % of the run time was spent communicating energies, +65: NOTE: 45 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.283 0.322 398.9 +65: Time: 0.025 0.006 395.9 65: (ns/day) (hour/ns) -65: Performance: 2.417 9.929 +65: Performance: 125.570 0.191 65: 65: -65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (884 ms) -65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (8996 ms total) +65: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (39 ms) +65: [----------] 12 tests from FreezeWorks/FreezeGroupTest (295 ms total) 65: 65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -168353,7 +168052,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -168372,7 +168071,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -147068065 +65: Setting gen_seed to -1141392169 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168383,30 +168082,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 23.9%. -65: The balanceable part of the MD step is 22%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 5.3%. -65: -65: NOTE: 5.3 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. +65: Average load imbalance: 2.0%. +65: The balanceable part of the MD step is 37%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.7%. 65: -65: NOTE: 10 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 16 % of the run time was spent communicating energies, +65: NOTE: 47 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.608 0.424 379.3 +65: Time: 0.027 0.007 395.8 65: (ns/day) (hour/ns) -65: Performance: 3.668 6.542 +65: Performance: 229.820 0.104 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (609 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (12 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -168431,7 +168120,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -168450,7 +168139,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to 892794847 +65: Setting gen_seed to -8395881 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168461,26 +168150,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 15.5%. -65: The balanceable part of the MD step is 36%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 5.6%. +65: Average load imbalance: 0.5%. +65: The balanceable part of the MD step is 39%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.2%. 65: -65: NOTE: 5.6 % of the available CPU time was lost due to load imbalance -65: in the domain decomposition. -65: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -65: You can also consider manually changing the decomposition (option -dd); -65: e.g. by using fewer domains along the box dimension in which there is -65: considerable inhomogeneity in the simulated system. 65: -65: NOTE: 55 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.443 0.111 399.0 +65: Time: 0.048 0.012 397.5 65: (ns/day) (hour/ns) -65: Performance: 14.019 1.712 +65: Performance: 129.171 0.186 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (208 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (17 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -168506,7 +168189,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 2 MPI threads @@ -168525,7 +168208,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -151098369 +65: Setting gen_seed to -150145 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168536,24 +168219,20 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 10.1%. -65: The balanceable part of the MD step is 0%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.0%. -65: +65: Average load imbalance: 1.6%. +65: The balanceable part of the MD step is 43%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 0.7%. 65: -65: NOTE: 40 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 26 % of the run time was spent communicating energies, +65: NOTE: 46 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.656 0.164 399.2 +65: Time: 0.024 0.006 396.3 65: (ns/day) (hour/ns) -65: Performance: 9.458 2.538 +65: Performance: 260.487 0.092 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (535 ms) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (11 ms) 65: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -168578,7 +168257,7 @@ 65: Net Acceleration in Z direction, will not be corrected 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 65: Can not increase nstlist because verlet-buffer-tolerance is not set or used 65: Using 2 MPI threads @@ -168597,7 +168276,7 @@ 65: 65: Excluding 2 bonded neighbours molecule type 'SOL' 65: -65: Setting gen_seed to -3425667 +65: Setting gen_seed to -574687670 65: 65: Velocities were taken from a Maxwell distribution at 0 K 65: @@ -168608,32 +168287,28 @@ 65: 65: Dynamic load balancing report: 65: DLB was off during the run due to low measured imbalance. -65: Average load imbalance: 6.1%. -65: The balanceable part of the MD step is 0%, load imbalance is computed from this. -65: Part of the total run time spent waiting due to load imbalance: 0.0%. -65: +65: Average load imbalance: 8.2%. +65: The balanceable part of the MD step is 48%, load imbalance is computed from this. +65: Part of the total run time spent waiting due to load imbalance: 3.9%. 65: -65: NOTE: 32 % of the run time was spent in domain decomposition, -65: 0 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) 65: -65: NOTE: 27 % of the run time was spent communicating energies, +65: NOTE: 48 % of the run time was spent communicating energies, 65: you might want to increase some nst* mdp options 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.040 0.260 399.7 +65: Time: 0.062 0.015 398.2 65: (ns/day) (hour/ns) -65: Performance: 5.975 4.017 +65: Performance: 100.412 0.239 65: -65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (452 ms) -65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (1805 ms total) +65: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (20 ms) +65: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (61 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 28 tests from 7 test suites ran. (37889 ms total) +65: [==========] 28 tests from 7 test suites ran. (1911 ms total) 65: [ PASSED ] 27 tests. 65: [ SKIPPED ] 1 test, listed below: 65: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 38.06 sec +65/87 Test #65: MdrunTestsTwoRanks ........................ Passed 1.93 sec test 66 Start 66: MdrunSingleRankAlgorithmsTests @@ -168660,7 +168335,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 66: Changing nstlist from 10 to 40, rlist from 1.027 to 1.175 66: @@ -168676,7 +168351,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Alanine dipeptide in vacuo' 66: 200 steps, 0.4 ps. -66: Setting the LD random seed to -33816582 +66: Setting the LD random seed to 2054078139 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -168709,11 +168384,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.391 0.196 199.9 +66: Time: 0.036 0.018 199.4 66: (ns/day) (hour/ns) -66: Performance: 177.562 0.135 -66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (417 ms) -66: [----------] 1 test from DispersionCorrectionTest (417 ms total) +66: Performance: 1909.129 0.013 +66: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (48 ms) +66: [----------] 1 test from DispersionCorrectionTest (48 ms total) 66: 66: [----------] 1 test from OriresTest 66: [ RUN ] OriresTest.OriresCanRun @@ -168727,7 +168402,7 @@ 66: 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 66: Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. 66: Changing nstlist from 10 to 25, rlist from 1.076 to 1.219 @@ -168743,7 +168418,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 66: 10 steps, 0.0 ps. -66: Setting the LD random seed to 970963935 +66: Setting the LD random seed to -940345346 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations 66: @@ -168770,11 +168445,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.286 0.143 199.7 +66: Time: 0.017 0.009 198.7 66: (ns/day) (hour/ns) -66: Performance: 13.267 1.809 -66: [ OK ] OriresTest.OriresCanRun (2073 ms) -66: [----------] 1 test from OriresTest (2073 ms total) +66: Performance: 217.781 0.110 +66: [ OK ] OriresTest.OriresCanRun (368 ms) +66: [----------] 1 test from OriresTest (368 ms total) 66: 66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -168794,7 +168469,7 @@ 66: 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -168807,7 +168482,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -34671682 +66: Setting the LD random seed to -369721425 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -168826,13 +168501,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.508 0.254 199.9 +66: Time: 0.029 0.015 198.7 66: (ns/day) (hour/ns) -66: Performance: 17.828 1.346 +66: Performance: 307.680 0.078 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (double precision) 66: -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (2474 ms) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (475 ms) 66: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 66: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 66: The supported numbers are > 1. @@ -168864,7 +168539,7 @@ 66: 66: 66: There were 4 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI thread @@ -168877,7 +168552,7 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting mdrun 'Dipoles' 66: 20 steps, 0.1 ps. -66: Setting the LD random seed to -76091722 +66: Setting the LD random seed to -807043586 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: @@ -168894,18 +168569,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.260 0.130 199.7 +66: Time: 0.022 0.011 199.0 66: (ns/day) (hour/ns) -66: Performance: 34.881 0.688 +66: Performance: 405.779 0.059 66: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as double precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (963 ms) -66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (3439 ms total) +66: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (181 ms) +66: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (656 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 5 tests from 3 test suites ran. (6726 ms total) +66: [==========] 5 tests from 3 test suites ran. (1196 ms total) 66: [ PASSED ] 5 tests. -66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 6.87 sec +66/87 Test #66: MdrunSingleRankAlgorithmsTests ............ Passed 1.21 sec test 67 Start 67: Minimize1RankTests @@ -168945,7 +168620,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -168966,9 +168641,9 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -4.79910463671056e+01 -67: Maximum force = 1.86297359432216e+02 on atom 13 -67: Norm of force = 8.77219865482116e+01 +67: Potential Energy = -4.79910463671045e+01 +67: Maximum force = 1.86297359432219e+02 on atom 13 +67: Norm of force = 8.77219865482097e+01 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -168977,7 +168652,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (2565 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (254 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -169008,7 +168683,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169032,9 +168707,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -5.58622538633291e+01 -67: Maximum force = 4.27274822366516e+02 on atom 13 -67: Norm of force = 1.84530029253834e+02 +67: Potential Energy = -5.58622538633256e+01 +67: Maximum force = 4.27274822366624e+02 on atom 13 +67: Norm of force = 1.84530029253875e+02 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 67: @@ -169043,7 +168718,7 @@ 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (2412 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (249 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169075,7 +168750,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169096,7 +168771,7 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.19376899751522e+02 +67: Potential Energy = 3.19376899751521e+02 67: Maximum force = 9.99884921009767e+03 on atom 9 67: Norm of force = 4.61669565054298e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file @@ -169109,7 +168784,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (268 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (56 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169145,7 +168820,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169169,9 +168844,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.51743018140927e+02 -67: Maximum force = 7.42089573409110e+03 on atom 9 -67: Norm of force = 3.56929298615738e+03 +67: Potential Energy = 1.51743018140930e+02 +67: Maximum force = 7.42089573409109e+03 on atom 9 +67: Norm of force = 3.56929298615740e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 67: @@ -169182,7 +168857,7 @@ 67: turning H bonds into constraints... 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (303 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (55 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -169220,7 +168895,7 @@ 67: 67: 67: There were 5 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -169244,8 +168919,8 @@ 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. 67: Potential Energy = -1.56984193848274e+02 -67: Maximum force = 4.56923624626478e+02 on atom 17 -67: Norm of force = 1.83258377168370e+02 +67: Maximum force = 4.56923624626205e+02 on atom 17 +67: Norm of force = 1.83258377168315e+02 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -169264,7 +168939,7 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (84 ms) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (9 ms) 67: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -169306,7 +168981,7 @@ 67: 67: 67: There were 6 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Update groups can not be used for this system because an incompatible virtual site type is used 67: @@ -169332,9 +169007,9 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = -1.69410778678185e+02 -67: Maximum force = 2.18225948474112e+02 on atom 17 -67: Norm of force = 7.92068036537837e+01 +67: Potential Energy = -1.69410778678182e+02 +67: Maximum force = 2.18225948474131e+02 on atom 17 +67: Norm of force = 7.92068036537818e+01 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -169353,8 +169028,8 @@ 67: Converted 15 Constraints with virtual sites to connections, 7 left 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (65 ms) -67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (5701 ms total) +67: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +67: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (634 ms total) 67: 67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -169380,7 +169055,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169407,7 +169082,7 @@ 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (146 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (4 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -169431,7 +169106,7 @@ 67: 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169452,16 +169127,16 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps -67: Potential Energy = -9.90642313893969e-01 -67: Maximum force = 2.57812909490791e+00 on atom 1 -67: Norm of force = 1.05251679559130e+00 +67: Potential Energy = -9.90642313893957e-01 +67: Maximum force = 2.57812909491104e+00 on atom 1 +67: Norm of force = 1.05251679559258e+00 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (47 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169491,7 +169166,7 @@ 67: There were 3 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -169516,16 +169191,16 @@ 67: writing lowest energy coordinates. 67: 67: Low-Memory BFGS Minimizer converged to Fmax < 10 in -1 steps -67: Potential Energy = -9.90642313893969e-01 -67: Maximum force = 2.57812909490791e+00 on atom 1 -67: Norm of force = 1.05251679559130e+00 +67: Potential Energy = -9.90642313893957e-01 +67: Maximum force = 2.57812909491104e+00 on atom 1 +67: Norm of force = 1.05251679559258e+00 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (57 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (4 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169557,7 +169232,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169578,8 +169253,8 @@ 67: writing lowest energy coordinates. 67: 67: Steepest Descents did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 3.19395484891518e+02 -67: Maximum force = 9.97041707197910e+03 on atom 9 +67: Potential Energy = 3.19395484891520e+02 +67: Maximum force = 9.97041707197911e+03 on atom 9 67: Norm of force = 4.62274878665467e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -169589,7 +169264,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (435 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -169621,7 +169296,7 @@ 67: 67: 67: There were 4 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: Using 1 MPI thread 67: Using 2 OpenMP threads @@ -169645,7 +169320,7 @@ 67: writing lowest energy coordinates. 67: 67: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -67: Potential Energy = 1.56258793899480e+02 +67: Potential Energy = 1.56258793899481e+02 67: Maximum force = 7.50181017480396e+03 on atom 9 67: Norm of force = 3.61390332564874e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file @@ -169656,7 +169331,7 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (506 ms) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (54 ms) 67: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -169694,7 +169369,7 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 67: L-BFGS minimization only supports a single rank. Choosing to use only a single thread-MPI rank. 67: @@ -169727,7 +169402,7 @@ 67: 67: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 67: but did not reach the requested Fmax < 10. -67: Potential Energy = 5.61116097794204e+02 +67: Potential Energy = 5.61116097794205e+02 67: Maximum force = 1.26854826291223e+04 on atom 10 67: Norm of force = 6.06436286976271e+03 67: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file @@ -169738,13 +169413,13 @@ 67: Excluding 3 bonded neighbours molecule type 'Glycine' 67: 67: This run will generate roughly 0 Mb of data -67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (469 ms) -67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1662 ms total) +67: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (55 ms) +67: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (178 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 12 tests from 2 test suites ran. (7868 ms total) +67: [==========] 12 tests from 2 test suites ran. (896 ms total) 67: [ PASSED ] 12 tests. -67/87 Test #67: Minimize1RankTests ........................ Passed 7.97 sec +67/87 Test #67: Minimize1RankTests ........................ Passed 0.91 sec test 68 Start 68: Minimize2RankTests @@ -169784,7 +169459,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169805,9 +169480,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -4.79910463671057e+01 -68: Maximum force = 1.86297359432216e+02 on atom 13 -68: Norm of force = 8.77219865482118e+01 +68: Potential Energy = -4.79910463671047e+01 +68: Maximum force = 1.86297359432218e+02 on atom 13 +68: Norm of force = 8.77219865482097e+01 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 68: @@ -169816,7 +169491,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (2359 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (257 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -169847,7 +169522,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169871,9 +169546,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -5.58622538633291e+01 -68: Maximum force = 4.27274822366504e+02 on atom 13 -68: Norm of force = 1.84530029253830e+02 +68: Potential Energy = -5.58622538633258e+01 +68: Maximum force = 4.27274822366617e+02 on atom 13 +68: Norm of force = 1.84530029253872e+02 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 330891 of the 330891 non-bonded parameter combinations 68: @@ -169882,7 +169557,7 @@ 68: Excluding 2 bonded neighbours molecule type 'SOL' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1928 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (252 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -169914,7 +169589,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -169948,7 +169623,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (484 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (58 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -169984,7 +169659,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -170008,9 +169683,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 1.51743018140927e+02 -68: Maximum force = 7.42089573409110e+03 on atom 9 -68: Norm of force = 3.56929298615739e+03 +68: Potential Energy = 1.51743018140930e+02 +68: Maximum force = 7.42089573409109e+03 on atom 9 +68: Norm of force = 3.56929298615740e+03 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations 68: @@ -170021,7 +169696,7 @@ 68: turning H bonds into constraints... 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (1255 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (57 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -170059,7 +169734,7 @@ 68: 68: 68: There were 5 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -170082,9 +169757,9 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -1.56984193848273e+02 -68: Maximum force = 4.56923624626478e+02 on atom 17 -68: Norm of force = 1.83258377168370e+02 +68: Potential Energy = -1.56984193848274e+02 +68: Maximum force = 4.56923624626205e+02 on atom 17 +68: Norm of force = 1.83258377168315e+02 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -170103,7 +169778,7 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (149 ms) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (10 ms) 68: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -170145,7 +169820,7 @@ 68: 68: 68: There were 6 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Update groups can not be used for this system because an incompatible virtual site type is used 68: @@ -170171,9 +169846,9 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = -1.69410778678185e+02 -68: Maximum force = 2.18225948474111e+02 on atom 17 -68: Norm of force = 7.92068036537837e+01 +68: Potential Energy = -1.69410778678182e+02 +68: Maximum force = 2.18225948474131e+02 on atom 17 +68: Norm of force = 7.92068036537818e+01 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -170192,8 +169867,8 @@ 68: Converted 15 Constraints with virtual sites to connections, 7 left 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (828 ms) -68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (7005 ms total) +68: [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (11 ms) +68: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (646 ms total) 68: 68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -170219,7 +169894,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -170246,7 +169921,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (94 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (5 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -170270,7 +169945,7 @@ 68: 68: 68: There were 3 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -170291,16 +169966,16 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients converged to Fmax < 10 in 0 steps -68: Potential Energy = -9.90642313893969e-01 -68: Maximum force = 2.57812909490791e+00 on atom 3 -68: Norm of force = 1.05251679559130e+00 +68: Potential Energy = -9.90642313893957e-01 +68: Maximum force = 2.57812909491104e+00 on atom 3 +68: Norm of force = 1.05251679559258e+00 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 Generated 1 of the 1 non-bonded parameter combinations 68: 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (114 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (4 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -170335,7 +170010,7 @@ 68: Excluding 1 bonded neighbours molecule type 'Argon' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (25 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (2 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -170367,7 +170042,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -170388,8 +170063,8 @@ 68: writing lowest energy coordinates. 68: 68: Steepest Descents did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 3.19395484891519e+02 -68: Maximum force = 9.97041707197910e+03 on atom 9 +68: Potential Energy = 3.19395484891520e+02 +68: Maximum force = 9.97041707197911e+03 on atom 9 68: Norm of force = 4.62274878665467e+03 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -170399,7 +170074,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (1082 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (58 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -170431,7 +170106,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 68: Using 2 MPI threads 68: Using 2 OpenMP threads per tMPI thread @@ -170455,8 +170130,8 @@ 68: writing lowest energy coordinates. 68: 68: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -68: Potential Energy = 1.56258793899480e+02 -68: Maximum force = 7.50181017480397e+03 on atom 9 +68: Potential Energy = 1.56258793899481e+02 +68: Maximum force = 7.50181017480396e+03 on atom 9 68: Norm of force = 3.61390332564874e+03 68: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as double precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 Generated 20503 of the 20503 non-bonded parameter combinations @@ -170466,7 +170141,7 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (751 ms) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (57 ms) 68: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 68: 68: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -170511,13 +170186,13 @@ 68: Excluding 3 bonded neighbours molecule type 'Glycine' 68: 68: This run will generate roughly 0 Mb of data -68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (513 ms) -68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (2585 ms total) +68: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (52 ms) +68: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (181 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 12 tests from 2 test suites ran. (10207 ms total) +68: [==========] 12 tests from 2 test suites ran. (912 ms total) 68: [ PASSED ] 12 tests. -68/87 Test #68: Minimize2RankTests ........................ Passed 10.35 sec +68/87 Test #68: Minimize2RankTests ........................ Passed 0.93 sec test 69 Start 69: MdrunNonIntegratorTests @@ -170538,9 +170213,9 @@ 69: 69: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 69: total useful -69: Ewald all geom. 4xM 151.358 151.3583 0.0070 0.0042 -69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (149 ms) -69: [----------] 1 test from NonbondedBenchTest (149 ms total) +69: Ewald all geom. 4xM 26.228 26.2276 0.0404 0.0240 +69: [ OK ] NonbondedBenchTest.BasicEndToEndTest (31 ms) +69: [----------] 1 test from NonbondedBenchTest (31 ms total) 69: 69: [----------] 5 tests from NormalModesWorks/NormalModesTest 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/0 @@ -170574,7 +170249,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Using 1 MPI thread 69: Using 2 OpenMP threads @@ -170615,7 +170290,7 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (111 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/0 (80 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1_input.mdp]: @@ -170656,7 +170331,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Using 1 MPI thread 69: Using 2 OpenMP threads @@ -170697,7 +170372,7 @@ 69: Full matrix storage format, nrow=768, ncols=768 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (10475 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/1 (1094 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2_input.mdp]: @@ -170729,7 +170404,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Using 1 MPI thread 69: Using 2 OpenMP threads @@ -170770,7 +170445,7 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (2256 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/2 (357 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3_input.mdp]: @@ -170802,7 +170477,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -170848,7 +170523,7 @@ 69: Full matrix storage format, nrow=9, ncols=9 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (2256 ms) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/3 (330 ms) 69: [ RUN ] NormalModesWorks/NormalModesTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4_input.mdp]: @@ -170866,7 +170541,7 @@ 69: 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalModesWorks_NormalModesTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Update groups can not be used for this system because the construction atoms of a virtual site are only partly with a group of constrained atoms 69: @@ -170917,8 +170592,8 @@ 69: Full matrix storage format, nrow=18, ncols=18 69: Writing eigenfrequencies - negative eigenvalues will be set to zero. 69: Cannot compute entropy when -first = 7 -69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (148 ms) -69: [----------] 5 tests from NormalModesWorks/NormalModesTest (15249 ms total) +69: [ OK ] NormalModesWorks/NormalModesTest.WithinTolerances/4 (260 ms) +69: [----------] 5 tests from NormalModesWorks/NormalModesTest (2124 ms total) 69: 69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -170940,7 +170615,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170970,10 +170645,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.143 0.072 199.6 +69: Time: 2.762 1.381 200.0 69: (ns/day) (hour/ns) -69: Performance: 20.520 1.170 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 1.063 22.567 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -170989,15 +170664,18 @@ 69: trr version: GMX_trn_file (double precision) 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 21 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.019 0.009 198.9 +69: Time: 0.001 0.001 193.1 69: (ns/day) (hour/ns) -69: Performance: 156.898 0.153 +69: Performance: 2554.143 0.009 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (143 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (1815 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -171017,7 +170695,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171046,13 +170724,11 @@ 69: 69: Writing final coordinates. 69: -69: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.049 0.025 199.4 +69: Time: 3.465 1.733 200.0 69: (ns/day) (hour/ns) -69: Performance: 59.749 0.402 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 0.848 28.309 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171067,18 +170743,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 14 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 185.7 +69: Time: 0.002 0.001 194.6 69: (ns/day) (hour/ns) -69: Performance: 1102.863 0.022 +69: Performance: 1866.847 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (77 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (1742 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -171093,7 +170769,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 69: @@ -171124,10 +170800,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.246 0.123 199.7 +69: Time: 0.014 0.007 199.3 69: (ns/day) (hour/ns) -69: Performance: 11.926 2.012 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 206.192 0.116 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.712 to 0.746 69: @@ -171143,18 +170819,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 18 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.1 +69: Time: 0.001 0.000 193.1 69: (ns/day) (hour/ns) -69: Performance: 1199.726 0.020 +69: Performance: 3149.588 0.008 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (173 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (18 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -171169,7 +170845,7 @@ 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: There were 2 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 69: @@ -171200,10 +170876,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.048 0.024 199.0 +69: Time: 0.016 0.008 199.4 69: (ns/day) (hour/ns) -69: Performance: 60.727 0.395 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 188.518 0.127 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 69: @@ -171219,18 +170895,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 21 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.1 +69: Time: 0.001 0.001 193.3 69: (ns/day) (hour/ns) -69: Performance: 1542.848 0.016 +69: Performance: 2354.967 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (93 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (15 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -171257,7 +170933,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171289,10 +170965,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.050 0.025 199.0 +69: Time: 0.015 0.008 198.5 69: (ns/day) (hour/ns) -69: Performance: 57.952 0.414 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 190.577 0.126 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171307,18 +170983,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 192.9 +69: Time: 0.001 0.001 193.0 69: (ns/day) (hour/ns) -69: Performance: 1251.136 0.019 +69: Performance: 2309.068 0.010 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (2830 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (263 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -171345,7 +171021,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171377,10 +171053,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.175 0.088 199.8 +69: Time: 0.024 0.012 199.6 69: (ns/day) (hour/ns) -69: Performance: 16.727 1.435 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 121.217 0.198 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -171399,14 +171075,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.002 0.001 191.8 +69: Time: 0.001 0.001 193.9 69: (ns/day) (hour/ns) -69: Performance: 1359.354 0.018 +69: Performance: 2212.062 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (1973 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (278 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -171428,7 +171104,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 69: @@ -171461,10 +171137,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.093 0.047 199.3 +69: Time: 0.013 0.007 198.3 69: (ns/day) (hour/ns) -69: Performance: 31.410 0.764 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 223.275 0.107 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 100, rlist from 0.736 to 0.834 69: @@ -171480,15 +171156,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 20 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.027 0.014 198.3 +69: Time: 0.001 0.001 193.3 69: (ns/day) (hour/ns) -69: Performance: 107.264 0.224 +69: Performance: 2159.339 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (2054 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (277 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -171510,7 +171189,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 69: @@ -171543,10 +171222,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.143 0.072 199.6 +69: Time: 0.018 0.009 199.1 69: (ns/day) (hour/ns) -69: Performance: 20.449 1.174 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 166.588 0.144 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 69: @@ -171562,18 +171241,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 24 % of the run time was spent in pair search, +69: NOTE: 19 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 188.8 +69: Time: 0.001 0.001 192.8 69: (ns/day) (hour/ns) -69: Performance: 1041.344 0.023 +69: Performance: 2143.561 0.011 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (1314 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (280 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -171613,7 +171292,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -171657,10 +171336,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.101 0.051 199.1 +69: Time: 0.019 0.009 199.0 69: (ns/day) (hour/ns) -69: Performance: 28.912 0.830 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 155.720 0.154 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -171677,18 +171356,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, +69: NOTE: 10 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 193.3 +69: Time: 0.003 0.001 196.9 69: (ns/day) (hour/ns) -69: Performance: 959.295 0.025 +69: Performance: 1115.241 0.022 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (147 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (25 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -171728,7 +171407,7 @@ 69: 69: 69: There were 6 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -171772,10 +171451,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.085 0.042 199.2 +69: Time: 0.022 0.011 199.2 69: (ns/day) (hour/ns) -69: Performance: 34.627 0.693 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 132.006 0.182 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Update groups can not be used for this system because an incompatible virtual site type is used @@ -171792,18 +171471,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 19 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.001 193.7 +69: Time: 0.003 0.001 197.5 69: (ns/day) (hour/ns) -69: Performance: 994.767 0.024 +69: Performance: 1048.255 0.023 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (104 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (29 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -171837,7 +171513,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 69: @@ -171882,10 +171558,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.109 0.055 199.2 +69: Time: 0.020 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 26.896 0.892 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 149.929 0.160 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 80, rlist from 0.75 to 0.871 69: @@ -171907,14 +171583,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 191.9 +69: Time: 0.002 0.001 195.1 69: (ns/day) (hour/ns) -69: Performance: 654.269 0.037 +69: Performance: 1830.242 0.013 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (635 ms) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (97 ms) 69: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -171948,7 +171624,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 69: @@ -171993,10 +171669,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.943 0.971 200.0 +69: Time: 0.037 0.019 199.5 69: (ns/day) (hour/ns) -69: Performance: 1.512 15.873 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 78.384 0.306 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 25, rlist from 0.73 to 0.814 69: @@ -172014,19 +171690,19 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 12 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 192.1 +69: Time: 0.003 0.001 197.0 69: (ns/day) (hour/ns) -69: Performance: 953.505 0.025 +69: Performance: 1119.497 0.021 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (1496 ms) -69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (11045 ms total) +69: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (61 ms) +69: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (4905 ms total) 69: 69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -172056,7 +171732,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172094,10 +171770,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 3.177 1.589 200.0 +69: Time: 0.022 0.011 199.0 69: (ns/day) (hour/ns) -69: Performance: 0.924 25.962 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 134.755 0.178 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172112,18 +171788,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 36 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.561 0.781 199.8 +69: Time: 0.002 0.002 117.3 69: (ns/day) (hour/ns) -69: Performance: 1.881 12.761 +69: Performance: 972.316 0.025 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (2539 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (25 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -172151,7 +171824,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172189,10 +171862,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.160 0.080 199.4 +69: Time: 0.021 0.010 199.0 69: (ns/day) (hour/ns) -69: Performance: 18.338 1.309 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 141.366 0.170 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172208,14 +171881,14 @@ 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.201 14.6 +69: Time: 0.003 0.001 192.4 69: (ns/day) (hour/ns) -69: Performance: 7.306 3.285 +69: Performance: 998.637 0.024 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (500 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (26 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -172243,7 +171916,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172281,10 +171954,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.114 0.057 199.5 +69: Time: 0.024 0.012 199.1 69: (ns/day) (hour/ns) -69: Performance: 25.726 0.933 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 124.303 0.193 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172299,18 +171972,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 45 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.095 0.052 183.5 +69: Time: 0.002 0.001 187.8 69: (ns/day) (hour/ns) -69: Performance: 28.299 0.848 +69: Performance: 1608.510 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (332 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (26 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -172338,7 +172011,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172376,10 +172049,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.172 0.086 199.5 +69: Time: 0.025 0.013 199.1 69: (ns/day) (hour/ns) -69: Performance: 17.039 1.409 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 116.051 0.207 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172394,15 +172067,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 13 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.005 82.1 +69: Time: 0.002 0.001 153.5 69: (ns/day) (hour/ns) -69: Performance: 277.905 0.086 +69: Performance: 1274.166 0.019 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (192 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (29 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -172430,7 +172106,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172467,14 +172143,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 20 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.143 0.072 199.5 +69: Time: 0.023 0.011 199.1 69: (ns/day) (hour/ns) -69: Performance: 20.514 1.170 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 128.124 0.187 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172493,14 +172166,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 176.4 +69: Time: 0.002 0.001 188.5 69: (ns/day) (hour/ns) -69: Performance: 713.114 0.034 +69: Performance: 1566.385 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (141 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (26 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -172528,7 +172201,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172566,10 +172239,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.137 0.069 199.5 +69: Time: 0.020 0.010 199.0 69: (ns/day) (hour/ns) -69: Performance: 21.353 1.124 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 144.351 0.166 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172584,15 +172257,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 13 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.036 0.019 193.4 +69: Time: 0.002 0.001 149.0 69: (ns/day) (hour/ns) -69: Performance: 78.966 0.304 +69: Performance: 1244.816 0.019 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (296 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (23 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -172620,7 +172296,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172658,10 +172334,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.113 0.056 199.5 +69: Time: 0.023 0.012 199.0 69: (ns/day) (hour/ns) -69: Performance: 26.044 0.922 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 125.081 0.192 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172680,14 +172356,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 171.8 +69: Time: 0.002 0.001 146.5 69: (ns/day) (hour/ns) -69: Performance: 853.623 0.028 +69: Performance: 1193.220 0.020 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (261 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -172715,7 +172391,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172753,10 +172429,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.185 0.093 199.0 +69: Time: 0.025 0.013 199.1 69: (ns/day) (hour/ns) -69: Performance: 15.786 1.520 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 115.425 0.208 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172771,15 +172447,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 12 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 152.3 +69: Time: 0.002 0.001 137.6 69: (ns/day) (hour/ns) -69: Performance: 734.628 0.033 +69: Performance: 1136.851 0.021 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (212 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -172807,7 +172486,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172845,10 +172524,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.037 0.019 198.6 +69: Time: 0.017 0.008 198.4 69: (ns/day) (hour/ns) -69: Performance: 77.995 0.308 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 175.416 0.137 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172863,18 +172542,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 11 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.003 0.002 155.4 +69: Time: 0.002 0.001 188.6 69: (ns/day) (hour/ns) -69: Performance: 773.458 0.031 +69: Performance: 1587.373 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (72 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (24 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -172902,7 +172581,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172940,10 +172619,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.142 0.071 199.3 +69: Time: 0.020 0.010 199.0 69: (ns/day) (hour/ns) -69: Performance: 20.669 1.161 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 145.844 0.165 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -172958,15 +172637,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 15 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.038 0.020 191.8 +69: Time: 0.002 0.001 188.7 69: (ns/day) (hour/ns) -69: Performance: 75.104 0.320 +69: Performance: 1553.352 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (189 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (27 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -172994,7 +172676,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173032,10 +172714,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.365 0.183 199.6 +69: Time: 0.025 0.012 199.2 69: (ns/day) (hour/ns) -69: Performance: 8.044 2.984 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 118.339 0.203 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173050,15 +172732,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 15 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.012 191.0 +69: Time: 0.002 0.001 188.8 69: (ns/day) (hour/ns) -69: Performance: 124.406 0.193 +69: Performance: 1542.462 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (393 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (28 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -173086,7 +172771,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173124,10 +172809,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.130 0.065 199.6 +69: Time: 0.030 0.015 199.7 69: (ns/day) (hour/ns) -69: Performance: 22.492 1.067 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 98.469 0.244 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173142,18 +172827,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 17 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.003 181.3 +69: Time: 0.002 0.001 181.2 69: (ns/day) (hour/ns) -69: Performance: 522.394 0.046 +69: Performance: 1514.776 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (200 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (29 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -173181,7 +172866,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173218,14 +172903,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 25 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.289 0.144 199.9 +69: Time: 0.024 0.012 199.6 69: (ns/day) (hour/ns) -69: Performance: 10.175 2.359 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 120.562 0.199 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173240,18 +172922,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.003 169.1 +69: Time: 0.002 0.001 188.4 69: (ns/day) (hour/ns) -69: Performance: 455.598 0.053 +69: Performance: 1580.855 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (348 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (27 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -173279,7 +172961,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173316,14 +172998,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 18 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.233 0.117 199.8 +69: Time: 0.036 0.018 199.5 69: (ns/day) (hour/ns) -69: Performance: 12.603 1.904 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 82.292 0.292 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173338,15 +173017,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 15 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.034 0.017 197.0 +69: Time: 0.002 0.001 185.2 69: (ns/day) (hour/ns) -69: Performance: 85.079 0.282 +69: Performance: 1235.083 0.019 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (321 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (33 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -173374,7 +173056,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173412,10 +173094,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.296 0.148 199.9 +69: Time: 0.028 0.014 199.2 69: (ns/day) (hour/ns) -69: Performance: 9.906 2.423 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 105.567 0.227 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173431,14 +173113,14 @@ 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.029 0.015 194.2 +69: Time: 0.002 0.002 85.8 69: (ns/day) (hour/ns) -69: Performance: 98.261 0.244 +69: Performance: 722.481 0.033 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (294 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (33 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -173466,7 +173148,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173504,10 +173186,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.144 0.072 199.7 +69: Time: 0.046 0.023 199.8 69: (ns/day) (hour/ns) -69: Performance: 20.309 1.182 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 64.301 0.373 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173523,14 +173205,14 @@ 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 187.6 +69: Time: 0.002 0.005 38.2 69: (ns/day) (hour/ns) -69: Performance: 129.129 0.186 +69: Performance: 320.197 0.075 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (161 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (49 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -173558,7 +173240,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173595,14 +173277,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 25 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.225 0.113 199.8 +69: Time: 0.040 0.020 199.8 69: (ns/day) (hour/ns) -69: Performance: 13.035 1.841 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 73.272 0.328 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173618,14 +173297,14 @@ 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.025 0.013 190.1 +69: Time: 0.002 0.001 124.2 69: (ns/day) (hour/ns) -69: Performance: 113.683 0.211 +69: Performance: 1052.733 0.023 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (236 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (40 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -173653,7 +173332,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173691,10 +173370,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.176 0.088 199.8 +69: Time: 0.037 0.018 199.8 69: (ns/day) (hour/ns) -69: Performance: 16.673 1.439 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 79.444 0.302 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173709,18 +173388,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.003 185.0 +69: Time: 0.002 0.001 185.6 69: (ns/day) (hour/ns) -69: Performance: 571.749 0.042 +69: Performance: 1579.639 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (219 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (34 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -173748,7 +173427,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173786,10 +173465,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.210 0.105 199.8 +69: Time: 0.037 0.019 199.7 69: (ns/day) (hour/ns) -69: Performance: 13.979 1.717 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 78.508 0.306 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173804,18 +173483,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.003 166.7 +69: Time: 0.002 0.001 188.4 69: (ns/day) (hour/ns) -69: Performance: 478.604 0.050 +69: Performance: 1597.250 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (299 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (33 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -173843,7 +173522,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173881,10 +173560,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.369 0.185 199.8 +69: Time: 0.028 0.014 199.7 69: (ns/day) (hour/ns) -69: Performance: 7.946 3.020 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 105.419 0.228 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173899,18 +173578,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 78 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 195.4 +69: Time: 0.002 0.001 116.7 69: (ns/day) (hour/ns) -69: Performance: 134.593 0.178 +69: Performance: 979.738 0.024 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (327 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (32 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -173938,7 +173614,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173976,10 +173652,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.094 0.047 199.6 +69: Time: 0.032 0.016 199.8 69: (ns/day) (hour/ns) -69: Performance: 31.158 0.770 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 90.465 0.265 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -173994,15 +173670,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 11 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.023 0.012 195.0 +69: Time: 0.002 0.001 137.3 69: (ns/day) (hour/ns) -69: Performance: 125.834 0.191 +69: Performance: 1173.000 0.020 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (111 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (31 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -174030,7 +173709,7 @@ 69: 69: 69: There were 4 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -174068,10 +173747,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.142 0.071 199.6 +69: Time: 0.028 0.014 199.7 69: (ns/day) (hour/ns) -69: Performance: 20.683 1.160 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 105.153 0.228 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -174086,15 +173765,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 16 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.022 0.011 195.8 +69: Time: 0.002 0.001 188.0 69: (ns/day) (hour/ns) -69: Performance: 129.223 0.186 +69: Performance: 1591.473 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (171 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (27 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -174116,7 +173798,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174155,10 +173837,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.208 0.104 199.6 +69: Time: 0.022 0.011 199.1 69: (ns/day) (hour/ns) -69: Performance: 14.115 1.700 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 133.891 0.179 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174174,15 +173856,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 14 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.035 0.018 195.9 +69: Time: 0.002 0.001 188.8 69: (ns/day) (hour/ns) -69: Performance: 81.599 0.294 +69: Performance: 1513.288 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (333 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (34 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -174204,7 +173889,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174243,10 +173928,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.108 0.054 199.3 +69: Time: 0.020 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 27.067 0.887 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 142.894 0.168 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174263,14 +173948,14 @@ 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.021 0.011 192.4 +69: Time: 0.003 0.001 192.0 69: (ns/day) (hour/ns) -69: Performance: 133.577 0.180 +69: Performance: 997.990 0.024 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (165 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (33 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -174292,7 +173977,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174331,10 +174016,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.062 0.031 198.5 +69: Time: 0.032 0.016 199.3 69: (ns/day) (hour/ns) -69: Performance: 47.003 0.511 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 90.902 0.264 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174351,14 +174036,14 @@ 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.049 0.025 197.9 +69: Time: 0.002 0.002 97.9 69: (ns/day) (hour/ns) -69: Performance: 59.535 0.403 +69: Performance: 795.942 0.030 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (141 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (42 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -174380,7 +174065,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174419,10 +174104,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.093 0.047 199.1 +69: Time: 0.028 0.014 199.1 69: (ns/day) (hour/ns) -69: Performance: 31.580 0.760 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 105.272 0.228 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174438,18 +174123,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 16 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.003 168.9 +69: Time: 0.002 0.002 117.1 69: (ns/day) (hour/ns) -69: Performance: 509.645 0.047 +69: Performance: 858.739 0.028 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (164 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (36 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -174471,7 +174153,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174510,10 +174192,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.125 0.070 177.6 +69: Time: 0.026 0.013 199.2 69: (ns/day) (hour/ns) -69: Performance: 20.923 1.147 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 112.885 0.213 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174529,18 +174211,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 88 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.077 0.039 198.9 +69: Time: 0.002 0.002 105.6 69: (ns/day) (hour/ns) -69: Performance: 37.783 0.635 +69: Performance: 856.590 0.028 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (275 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (37 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -174562,7 +174241,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174600,14 +174279,11 @@ 69: 69: Writing final coordinates. 69: -69: NOTE: 12 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.617 0.309 199.8 +69: Time: 0.027 0.014 199.3 69: (ns/day) (hour/ns) -69: Performance: 4.756 5.046 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 106.743 0.225 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174623,18 +174299,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 41 % of the run time was spent in pair search, +69: NOTE: 16 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 1.849 0.925 199.9 +69: Time: 0.002 0.001 188.7 69: (ns/day) (hour/ns) -69: Performance: 1.588 15.115 +69: Performance: 1511.802 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (1568 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (35 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -174656,7 +174332,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174695,10 +174371,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 3.065 1.533 200.0 +69: Time: 0.021 0.011 199.0 69: (ns/day) (hour/ns) -69: Performance: 0.958 25.047 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 137.676 0.174 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174718,14 +174394,14 @@ 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.003 169.7 +69: Time: 0.002 0.001 188.1 69: (ns/day) (hour/ns) -69: Performance: 505.796 0.047 +69: Performance: 1482.694 0.016 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (2005 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (32 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -174747,7 +174423,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174786,10 +174462,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.231 0.116 199.5 +69: Time: 0.021 0.011 199.1 69: (ns/day) (hour/ns) -69: Performance: 12.665 1.895 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 136.034 0.176 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174805,18 +174481,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 14 % of the run time was spent in pair search, +69: NOTE: 15 % of the run time was spent in pair search, 69: you might want to increase nstlist (this has no effect on accuracy) 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.005 0.003 179.9 +69: Time: 0.002 0.001 188.5 69: (ns/day) (hour/ns) -69: Performance: 547.219 0.044 +69: Performance: 1565.987 0.015 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (471 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (33 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -174838,7 +174514,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174877,10 +174553,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.158 0.079 199.6 +69: Time: 0.024 0.012 199.2 69: (ns/day) (hour/ns) -69: Performance: 18.597 1.291 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 123.237 0.195 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174896,18 +174572,15 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 27 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.064 0.032 197.9 +69: Time: 0.003 0.002 193.0 69: (ns/day) (hour/ns) -69: Performance: 45.479 0.528 +69: Performance: 952.178 0.025 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (364 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (36 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -174929,7 +174602,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174968,10 +174641,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.167 0.084 199.6 +69: Time: 0.025 0.013 199.0 69: (ns/day) (hour/ns) -69: Performance: 17.540 1.368 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 114.710 0.209 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -174987,15 +174660,18 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: +69: NOTE: 11 % of the run time was spent in pair search, +69: you might want to increase nstlist (this has no effect on accuracy) +69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.057 0.030 191.9 +69: Time: 0.002 0.001 136.1 69: (ns/day) (hour/ns) -69: Performance: 49.768 0.482 +69: Performance: 1073.461 0.022 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (279 ms) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (36 ms) 69: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -175017,7 +174693,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -175056,10 +174732,10 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.137 0.069 199.3 +69: Time: 0.020 0.010 199.1 69: (ns/day) (hour/ns) -69: Performance: 21.412 1.121 -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Performance: 145.613 0.165 +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Changing nstlist from 8 to 20, rlist from 0.759 to 0.868 69: @@ -175075,19 +174751,16 @@ 69: 69: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 69: -69: NOTE: 18 % of the run time was spent in pair search, -69: you might want to increase nstlist (this has no effect on accuracy) -69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.004 0.002 180.2 +69: Time: 0.002 0.002 117.1 69: (ns/day) (hour/ns) -69: Performance: 666.947 0.036 +69: Performance: 952.178 0.025 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as double precision energy file 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 69: -69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (291 ms) -69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (13889 ms total) +69: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (37 ms) +69: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1067 ms total) 69: 69: [----------] 2 tests from Angles1/SimpleMdrunTest 69: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/0 @@ -175115,7 +174788,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -175145,12 +174818,12 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.094 0.047 199.2 +69: Time: 0.021 0.010 199.3 69: (ns/day) (hour/ns) -69: Performance: 93.335 0.257 +69: Performance: 427.413 0.056 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_0.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (90 ms) +69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/0 (17 ms) 69: [ RUN ] Angles1/SimpleMdrunTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1_input.mdp]: @@ -175176,7 +174849,7 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 69: Can not increase nstlist because an NVE ensemble is used 69: Using 1 MPI thread @@ -175206,18 +174879,18 @@ 69: Writing final coordinates. 69: 69: Core t (s) Wall t (s) (%) -69: Time: 0.112 0.056 199.5 +69: Time: 0.021 0.011 199.6 69: (ns/day) (hour/ns) -69: Performance: 78.623 0.305 +69: Performance: 412.770 0.058 69: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Angles1_SimpleMdrunTest_WithinTolerances_1.edr as double precision energy file 69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 5 time 0.020 Reading energy frame 6 time 0.024 Reading energy frame 7 time 0.028 Reading energy frame 8 time 0.032 Reading energy frame 9 time 0.036 Reading energy frame 10 time 0.040 Reading energy frame 11 time 0.044 Reading energy frame 12 time 0.048 Reading energy frame 13 time 0.050 Last energy frame read 13 time 0.050 -69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (87 ms) -69: [----------] 2 tests from Angles1/SimpleMdrunTest (178 ms total) +69: [ OK ] Angles1/SimpleMdrunTest.WithinTolerances/1 (15 ms) +69: [----------] 2 tests from Angles1/SimpleMdrunTest (33 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 53 tests from 5 test suites ran. (41491 ms total) +69: [==========] 53 tests from 5 test suites ran. (8295 ms total) 69: [ PASSED ] 53 tests. -69/87 Test #69: MdrunNonIntegratorTests ................... Passed 41.58 sec +69/87 Test #69: MdrunNonIntegratorTests ................... Passed 8.31 sec test 70 Start 70: MdrunTpiTests @@ -175230,7 +174903,7 @@ 70: [ RUN ] Simple/TpiTest.ReproducesOutput/0 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 70: TPI is not implemented for GPUs. 70: @@ -175255,11 +174928,11 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (1536 ms) +70: [ OK ] Simple/TpiTest.ReproducesOutput/0 (268 ms) 70: [ RUN ] Simple/TpiTest.ReproducesOutput/1 70: Generating 1-4 interactions: fudge = 0.5 70: Number of degrees of freedom in T-Coupling group System is 1308.00 -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 70: TPI is not implemented for GPUs. 70: @@ -175284,13 +174957,13 @@ 70: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (2114 ms) -70: [----------] 2 tests from Simple/TpiTest (3650 ms total) +70: [ OK ] Simple/TpiTest.ReproducesOutput/1 (255 ms) +70: [----------] 2 tests from Simple/TpiTest (523 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 2 tests from 1 test suite ran. (3884 ms total) +70: [==========] 2 tests from 1 test suite ran. (551 ms total) 70: [ PASSED ] 2 tests. -70/87 Test #70: MdrunTpiTests ............................. Passed 3.97 sec +70/87 Test #70: MdrunTpiTests ............................. Passed 0.56 sec test 71 Start 71: MdrunMpiTests @@ -175322,7 +174995,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175338,16 +175011,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 19 % of the run time was spent in domain decomposition, -71: 10 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in domain decomposition, +71: 12 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.001 377.4 +71: Time: 0.001 0.000 379.3 71: (ns/day) (hour/ns) -71: Performance: 76.220 0.315 +71: Performance: 260.992 0.092 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -1143211521 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -344228897 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -175356,7 +175029,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.OneQuantumMol (117 ms) +71: [ OK ] MimicTest.OneQuantumMol (6 ms) 71: [ RUN ] MimicTest.AllQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -175379,7 +175052,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175395,19 +175068,16 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 16 % of the run time was spent in domain decomposition, +71: NOTE: 21 % of the run time was spent in domain decomposition, 71: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: -71: NOTE: 10 % of the run time was spent communicating energies, -71: you might want to increase some nst* mdp options -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 368.9 +71: Time: 0.001 0.000 378.3 71: (ns/day) (hour/ns) -71: Performance: 116.994 0.205 +71: Performance: 304.784 0.079 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1970787310 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1038090223 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -175416,7 +175086,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.AllQuantumMol (112 ms) +71: [ OK ] MimicTest.AllQuantumMol (5 ms) 71: [ RUN ] MimicTest.TwoQuantumMol 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -175439,7 +175109,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175455,16 +175125,19 @@ 71: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 84 % of the run time was spent in domain decomposition, -71: 0 % of the run time was spent in pair search, +71: NOTE: 24 % of the run time was spent in domain decomposition, +71: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: +71: NOTE: 5 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.227 0.057 399.6 +71: Time: 0.001 0.000 378.5 71: (ns/day) (hour/ns) -71: Performance: 1.522 15.769 +71: Performance: 285.008 0.084 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -339219532 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1843134311 71: 71: Generated 10 of the 10 non-bonded parameter combinations 71: @@ -175473,7 +175146,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.TwoQuantumMol (163 ms) +71: [ OK ] MimicTest.TwoQuantumMol (6 ms) 71: [ RUN ] MimicTest.BondCuts 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -175496,7 +175169,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175512,16 +175185,16 @@ 71: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 71: Reading frame 0 time 0.000 Last frame 0 time 0.000 71: -71: NOTE: 76 % of the run time was spent in domain decomposition, -71: 0 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in domain decomposition, +71: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.369 0.092 399.8 +71: Time: 0.002 0.000 385.8 71: (ns/day) (hour/ns) -71: Performance: 0.936 25.628 +71: Performance: 201.271 0.119 71: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as double precision energy file -71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -478234113 +71: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -310379525 71: 71: Generated 2211 of the 2211 non-bonded parameter combinations 71: @@ -175538,8 +175211,8 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: [ OK ] MimicTest.BondCuts (280 ms) -71: [----------] 4 tests from MimicTest (673 ms total) +71: [ OK ] MimicTest.BondCuts (13 ms) +71: [----------] 4 tests from MimicTest (32 ms total) 71: 71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest 71: Generating 1-4 interactions: fudge = 0.5 @@ -175582,7 +175255,7 @@ 71: 71: 71: There was 1 NOTE -71: Setting the LD random seed to -8388609 +71: Setting the LD random seed to 2147418103 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175591,7 +175264,7 @@ 71: Excluding 2 bonded neighbours molecule type 'SOL' 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -109346961 +71: Setting the LD random seed to -976081153 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175608,7 +175281,7 @@ 71: Note that mdrun will redetermine rlist based on the actual pair-list setup 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to 530448375 +71: Setting the LD random seed to -1107297427 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175623,7 +175296,7 @@ 71: Estimate for the relative computational load of the PME mesh part: 1.00 71: 71: This run will generate roughly 0 Mb of data -71: Setting the LD random seed to -616666251 +71: Setting the LD random seed to -1216376837 71: 71: Generated 3 of the 3 non-bonded parameter combinations 71: @@ -175647,7 +175320,7 @@ 71: 71: This run will generate roughly 0 Mb of data 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175665,21 +175338,20 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 12.9%. -71: The balanceable part of the MD step is 24%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 3.1%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 0.8%. +71: The balanceable part of the MD step is 57%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.4%. 71: 71: -71: NOTE: 49 % of the run time was spent communicating energies, +71: NOTE: 45 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.209 0.053 395.0 +71: Time: 0.037 0.009 398.4 71: (ns/day) (hour/ns) -71: Performance: 34.215 0.701 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (214 ms) +71: Performance: 192.923 0.124 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (13 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175694,7 +175366,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Changing nstlist from 10 to 50, rlist from 1.009 to 1.15 71: @@ -175711,14 +175383,14 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 16 % of the run time was spent communicating energies, +71: NOTE: 41 % of the run time was spent communicating energies, 71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.308 0.077 398.2 +71: Time: 0.028 0.007 397.6 71: (ns/day) (hour/ns) -71: Performance: 23.464 1.023 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (129 ms) +71: Performance: 255.109 0.094 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175733,7 +175405,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175751,20 +175423,22 @@ 71: 71: 71: Dynamic load balancing report: -71: DLB was turned on during the run due to measured imbalance. -71: Average load imbalance: 21.8%. -71: The balanceable part of the MD step is 11%, load imbalance is computed from this. -71: Part of the total run time spent waiting due to load imbalance: 2.4%. -71: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +71: DLB was off during the run due to low measured imbalance. +71: Average load imbalance: 1.0%. +71: The balanceable part of the MD step is 9%, load imbalance is computed from this. +71: Part of the total run time spent waiting due to load imbalance: 0.1%. +71: 71: +71: NOTE: 21 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options 71: 71: Core t (s) Wall t (s) (%) -71: Time: 3.829 0.957 399.9 +71: Time: 0.050 0.013 398.8 71: (ns/day) (hour/ns) -71: Performance: 1.895 12.663 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (1825 ms) +71: Performance: 144.134 0.167 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (135 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 2 MPI threads @@ -175781,10 +175455,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 1.746 0.437 399.8 +71: Time: 0.047 0.012 397.9 71: (ns/day) (hour/ns) -71: Performance: 4.155 5.776 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (1244 ms) +71: Performance: 152.271 0.158 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (79 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: @@ -175792,7 +175466,7 @@ 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -175809,13 +175483,16 @@ 71: 71: Writing final coordinates. 71: +71: NOTE: 24 % of the run time was spent communicating energies, +71: you might want to increase some nst* mdp options +71: 71: Core t (s) Wall t (s) (%) -71: Time: 10.326 2.583 399.8 +71: Time: 0.057 0.014 398.6 71: (ns/day) (hour/ns) -71: Performance: 0.702 34.168 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (2824 ms) +71: Performance: 127.237 0.189 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (30 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 71: Changing nstlist from 10 to 100, rlist from 1 to 1 71: @@ -175833,20 +175510,20 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 4.002 1.001 399.9 +71: Time: 0.059 0.015 398.2 71: (ns/day) (hour/ns) -71: Performance: 1.813 13.237 -71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (1162 ms) +71: Performance: 122.763 0.195 +71: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (27 ms) 71: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: ./src/programs/mdrun/tests/domain_decomposition.cpp:372: Skipped 71: Test configuration is invalid: 71: Cannot use two separate PME ranks when there are only two ranks total 71: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (7403 ms total) +71: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (297 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 16 tests from 2 test suites ran. (8584 ms total) +71: [==========] 16 tests from 2 test suites ran. (397 ms total) 71: [ PASSED ] 10 tests. 71: [ SKIPPED ] 6 tests, listed below: 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -175855,7 +175532,7 @@ 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 71: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -71/87 Test #71: MdrunMpiTests ............................. Passed 8.65 sec +71/87 Test #71: MdrunMpiTests ............................. Passed 0.41 sec test 72 Start 72: MdrunMultiSimTests @@ -175872,12 +175549,12 @@ 72: [----------] 2 tests from InNvt/MultiSimTerminationTest (0 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (232 ms total) +72: [==========] 2 tests from 1 test suite ran. (26 ms total) 72: [ PASSED ] 2 tests. 72: 72: YOU HAVE 4 DISABLED TESTS 72: -72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.29 sec +72/87 Test #72: MdrunMultiSimTests ........................ Passed 0.04 sec test 73 Start 73: MdrunMultiSimReplexTests @@ -175892,12 +175569,12 @@ 73: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (0 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 1 test from 1 test suite ran. (259 ms total) +73: [==========] 1 test from 1 test suite ran. (23 ms total) 73: [ PASSED ] 1 test. 73: 73: YOU HAVE 4 DISABLED TESTS 73: -73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.33 sec +73/87 Test #73: MdrunMultiSimReplexTests .................. Passed 0.03 sec test 74 Start 74: MdrunMultiSimReplexEquivalenceTests @@ -175910,7 +175587,7 @@ 74: 74: YOU HAVE 10 DISABLED TESTS 74: -74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.08 sec +74/87 Test #74: MdrunMultiSimReplexEquivalenceTests ....... Passed 0.01 sec test 75 Start 75: MdrunMpi1RankPmeTests @@ -175957,7 +175634,7 @@ 75: 75: 75: There were 3 NOTEs -75: Setting the LD random seed to 2147448542 +75: Setting the LD random seed to 2147076862 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -175980,7 +175657,7 @@ 75: Estimate for the relative computational load of the PME mesh part: 1.00 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -1088424963 +75: Setting the LD random seed to -135389185 75: 75: Generated 8 of the 10 non-bonded parameter combinations 75: @@ -176006,7 +175683,7 @@ 75: 75: This run will generate roughly 0 Mb of data 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -176023,13 +175700,13 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.308 0.155 198.9 +75: Time: 0.048 0.024 199.6 75: (ns/day) (hour/ns) -75: Performance: 11.721 2.048 +75: Performance: 75.684 0.317 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (876 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (158 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -176046,11 +175723,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.374 0.187 199.7 +75: Time: 0.036 0.018 199.6 75: (ns/day) (hour/ns) -75: Performance: 9.690 2.477 +75: Performance: 100.240 0.239 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (263 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (24 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -176079,7 +175756,7 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -176094,11 +175771,11 @@ 75: 0 steps, 0.0 ps. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.053 0.027 198.2 +75: Time: 0.004 0.002 195.5 75: (ns/day) (hour/ns) -75: Performance: 3.205 7.488 +75: Performance: 38.482 0.624 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (759 ms) +75: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (453 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -176128,7 +175805,7 @@ 75: Test is being skipped because: 75: it targets using PME rank(s) but the simulation is using only one rank 75: -75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (4 ms) +75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -176186,7 +175863,7 @@ 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 75: Can not increase nstlist because an NVE ensemble is used 75: Using 1 MPI thread @@ -176203,11 +175880,11 @@ 75: Writing final coordinates. 75: 75: Core t (s) Wall t (s) (%) -75: Time: 0.253 0.127 199.8 +75: Time: 0.034 0.017 199.4 75: (ns/day) (hour/ns) -75: Performance: 14.340 1.674 +75: Performance: 104.985 0.229 75: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (192 ms) +75: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (24 ms) 75: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 75: Test is being skipped because: @@ -176226,10 +175903,10 @@ 75: Non-GPU build of GROMACS. 75: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -75: [----------] 19 tests from ReproducesEnergies/PmeTest (2100 ms total) +75: [----------] 19 tests from ReproducesEnergies/PmeTest (662 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 19 tests from 1 test suite ran. (2440 ms total) +75: [==========] 19 tests from 1 test suite ran. (694 ms total) 75: [ PASSED ] 4 tests. 75: [ SKIPPED ] 15 tests, listed below: 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -176247,7 +175924,7 @@ 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 75: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 2.51 sec +75/87 Test #75: MdrunMpi1RankPmeTests ..................... Passed 0.71 sec test 76 Start 76: MdrunMpi2RankPmeTests @@ -176294,7 +175971,7 @@ 76: 76: 76: There were 3 NOTEs -76: Setting the LD random seed to -572953729 +76: Setting the LD random seed to -1279525323 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -176317,7 +175994,7 @@ 76: Estimate for the relative computational load of the PME mesh part: 1.00 76: 76: This run will generate roughly 0 Mb of data -76: Setting the LD random seed to -1141771681 +76: Setting the LD random seed to -340787393 76: 76: Generated 8 of the 10 non-bonded parameter combinations 76: @@ -176343,7 +176020,7 @@ 76: 76: This run will generate roughly 0 Mb of data 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176362,21 +176039,22 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 12.1%. -76: The balanceable part of the MD step is 0%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.0%. +76: Average load imbalance: 8.4%. +76: The balanceable part of the MD step is 11%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.9%. 76: 76: -76: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +76: NOTE: 29 % of the run time was spent communicating energies, +76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 3.902 0.976 399.9 +76: Time: 0.056 0.014 398.2 76: (ns/day) (hour/ns) -76: Performance: 1.860 12.906 +76: Performance: 128.375 0.187 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (1956 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (136 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176395,20 +176073,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 17.9%. -76: The balanceable part of the MD step is 8%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.5%. +76: Average load imbalance: 17.3%. +76: The balanceable part of the MD step is 10%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.8%. 76: 76: -76: NOTE: 10 % of the run time was spent communicating energies, +76: NOTE: 19 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 4.065 1.016 399.9 +76: Time: 0.049 0.012 398.3 76: (ns/day) (hour/ns) -76: Performance: 1.785 13.444 +76: Performance: 146.433 0.164 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (1299 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (19 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176440,7 +176118,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176454,15 +176132,12 @@ 76: starting mdrun 'spc-and-methanol' 76: 0 steps, 0.0 ps. 76: -76: NOTE: 18 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.521 0.144 361.7 +76: Time: 0.007 0.002 384.0 76: (ns/day) (hour/ns) -76: Performance: 0.600 39.982 +76: Performance: 49.779 0.482 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (2303 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (399 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176484,7 +176159,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176500,16 +176175,14 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -76: 76: Core t (s) Wall t (s) (%) -76: Time: 2.751 0.701 392.4 +76: Time: 1.370 0.343 399.9 76: (ns/day) (hour/ns) -76: Performance: 2.587 9.276 +76: Performance: 5.297 4.531 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (995 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (409 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176525,14 +176198,12 @@ 76: 76: Writing final coordinates. 76: -76: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -76: 76: Core t (s) Wall t (s) (%) -76: Time: 5.649 1.444 391.3 +76: Time: 0.053 0.013 398.1 76: (ns/day) (hour/ns) -76: Performance: 1.257 19.098 +76: Performance: 135.622 0.177 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (1720 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (20 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176561,7 +176232,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176576,11 +176247,11 @@ 76: 0 steps, 0.0 ps. 76: 76: Core t (s) Wall t (s) (%) -76: Time: 0.703 0.197 356.6 +76: Time: 0.008 0.002 387.2 76: (ns/day) (hour/ns) -76: Performance: 0.438 54.762 +76: Performance: 44.399 0.541 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (1370 ms) +76: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (324 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176600,7 +176271,7 @@ 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 76: Can not increase nstlist because an NVE ensemble is used 76: Using 2 MPI threads @@ -176619,20 +176290,20 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 14.4%. -76: The balanceable part of the MD step is 9%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.3%. +76: Average load imbalance: 15.2%. +76: The balanceable part of the MD step is 10%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.6%. 76: 76: -76: NOTE: 11 % of the run time was spent communicating energies, +76: NOTE: 41 % of the run time was spent communicating energies, 76: you might want to increase some nst* mdp options 76: 76: Core t (s) Wall t (s) (%) -76: Time: 4.856 1.228 395.5 +76: Time: 0.167 0.042 399.5 76: (ns/day) (hour/ns) -76: Performance: 1.478 16.242 +76: Performance: 43.509 0.552 76: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as double precision energy file -76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (1684 ms) +76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (49 ms) 76: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 76: Test is being skipped because: @@ -176653,10 +176324,10 @@ 76: Non-GPU build of GROMACS. 76: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -76: [----------] 19 tests from ReproducesEnergies/PmeTest (11332 ms total) +76: [----------] 19 tests from ReproducesEnergies/PmeTest (1361 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 19 tests from 1 test suite ran. (11605 ms total) +76: [==========] 19 tests from 1 test suite ran. (1389 ms total) 76: [ PASSED ] 7 tests. 76: [ SKIPPED ] 12 tests, listed below: 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -176671,7 +176342,7 @@ 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 76: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 11.67 sec +76/87 Test #76: MdrunMpi2RankPmeTests ..................... Passed 1.40 sec test 77 Start 77: MdrunCoordinationBasicTests1Rank @@ -176700,7 +176371,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176727,9 +176398,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.044 0.044 99.8 +77: Time: 0.008 0.008 99.7 77: (ns/day) (hour/ns) -77: Performance: 33.677 0.713 +77: Performance: 173.060 0.139 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 77: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -176748,7 +176419,7 @@ 77: 77: 77: There were 3 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176775,9 +176446,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.032 0.032 99.7 +77: Time: 0.005 0.005 99.5 77: (ns/day) (hour/ns) -77: Performance: 45.364 0.529 +77: Performance: 295.189 0.081 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -176811,7 +176482,7 @@ 77: 77: 77: There were 5 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176837,12 +176508,10 @@ 77: 77: Writing final coordinates. 77: -77: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.027 0.027 99.3 +77: Time: 0.005 0.005 99.5 77: (ns/day) (hour/ns) -77: Performance: 54.415 0.441 +77: Performance: 305.782 0.078 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -176872,7 +176541,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176898,13 +176567,10 @@ 77: 77: Writing final coordinates. 77: -77: NOTE: 29 % of the run time was spent in pair search, -77: you might want to increase nstlist (this has no effect on accuracy) -77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.042 0.042 99.8 +77: Time: 0.006 0.006 99.5 77: (ns/day) (hour/ns) -77: Performance: 35.022 0.685 +77: Performance: 252.256 0.095 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -176934,7 +176600,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -176961,9 +176627,9 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.047 0.047 99.8 +77: Time: 0.007 0.007 99.6 77: (ns/day) (hour/ns) -77: Performance: 31.413 0.764 +77: Performance: 221.167 0.109 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 77: @@ -176993,7 +176659,7 @@ 77: 77: 77: There were 4 NOTEs -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI thread @@ -177020,18 +176686,18 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.050 0.050 99.8 +77: Time: 0.009 0.009 99.7 77: (ns/day) (hour/ns) -77: Performance: 29.420 0.816 +77: Performance: 160.817 0.149 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 77: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (390 ms) -77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (391 ms total) +77: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (65 ms) +77: [----------] 1 test from BasicPropagators/PeriodicActionsTest (65 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 1 test from 1 test suite ran. (643 ms total) +77: [==========] 1 test from 1 test suite ran. (108 ms total) 77: [ PASSED ] 1 test. -77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.72 sec +77/87 Test #77: MdrunCoordinationBasicTests1Rank .......... Passed 0.12 sec test 78 Start 78: MdrunCoordinationBasicTests2Ranks @@ -177060,7 +176726,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -177092,18 +176758,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.8%. -78: The balanceable part of the MD step is 55%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.5%. +78: Average load imbalance: 1.3%. +78: The balanceable part of the MD step is 56%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.7%. 78: 78: -78: NOTE: 51 % of the run time was spent communicating energies, +78: NOTE: 46 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.052 0.026 198.6 +78: Time: 0.019 0.010 199.2 78: (ns/day) (hour/ns) -78: Performance: 55.573 0.432 +78: Performance: 153.769 0.156 78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 78: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177122,7 +176788,7 @@ 78: 78: 78: There were 3 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -177154,18 +176820,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.8%. -78: The balanceable part of the MD step is 36%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 1.0%. +78: The balanceable part of the MD step is 50%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 45 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.037 0.019 197.6 +78: Time: 0.013 0.006 198.9 78: (ns/day) (hour/ns) -78: Performance: 77.851 0.308 +78: Performance: 228.069 0.105 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177199,7 +176865,7 @@ 78: 78: 78: There were 5 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -177231,18 +176897,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 2.7%. -78: The balanceable part of the MD step is 48%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.3%. +78: Average load imbalance: 2.0%. +78: The balanceable part of the MD step is 49%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 1.0%. 78: 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.057 0.029 199.3 +78: Time: 0.018 0.009 199.2 78: (ns/day) (hour/ns) -78: Performance: 51.045 0.470 +78: Performance: 160.261 0.150 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177272,7 +176938,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -177304,18 +176970,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.1%. -78: The balanceable part of the MD step is 45%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 1.3%. +78: The balanceable part of the MD step is 46%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.6%. 78: 78: -78: NOTE: 51 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.073 0.037 199.2 +78: Time: 0.019 0.010 199.2 78: (ns/day) (hour/ns) -78: Performance: 39.846 0.602 +78: Performance: 153.094 0.157 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -177345,7 +177011,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -177377,18 +177043,18 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.2%. -78: The balanceable part of the MD step is 44%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.4%. +78: Average load imbalance: 1.7%. +78: The balanceable part of the MD step is 48%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.8%. 78: 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 48 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.072 0.036 199.5 +78: Time: 0.021 0.011 199.3 78: (ns/day) (hour/ns) -78: Performance: 40.617 0.591 +78: Performance: 139.603 0.172 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 78: @@ -177418,7 +177084,7 @@ 78: 78: 78: There were 4 NOTEs -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI threads @@ -177450,27 +177116,27 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 3.4%. -78: The balanceable part of the MD step is 47%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.6%. +78: Average load imbalance: 0.2%. +78: The balanceable part of the MD step is 49%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 50 % of the run time was spent communicating energies, +78: NOTE: 49 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.057 0.029 199.2 +78: Time: 0.046 0.023 199.7 78: (ns/day) (hour/ns) -78: Performance: 51.333 0.468 +78: Performance: 64.292 0.373 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 78: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (554 ms) -78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (554 ms total) +78: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (107 ms) +78: [----------] 1 test from BasicPropagators/PeriodicActionsTest (107 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 1 test from 1 test suite ran. (760 ms total) +78: [==========] 1 test from 1 test suite ran. (129 ms total) 78: [ PASSED ] 1 test. -78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.81 sec +78/87 Test #78: MdrunCoordinationBasicTests2Ranks ......... Passed 0.14 sec test 79 Start 79: MdrunCoordinationCouplingTests1Rank @@ -177499,7 +177165,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177526,9 +177192,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.8 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 41.450 0.579 +79: Performance: 150.534 0.159 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177547,7 +177213,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177573,12 +177239,10 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.043 0.043 99.8 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 34.142 0.703 +79: Performance: 223.891 0.107 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177607,7 +177271,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177634,9 +177298,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.6 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 46.089 0.521 +79: Performance: 231.080 0.104 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -177666,7 +177330,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177693,9 +177357,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.8 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 36.400 0.659 +79: Performance: 153.352 0.157 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -177725,7 +177389,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177752,9 +177416,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.8 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 34.728 0.691 +79: Performance: 151.574 0.158 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 79: @@ -177784,7 +177448,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177811,12 +177475,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.6 +79: Time: 0.012 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 43.661 0.550 +79: Performance: 117.742 0.204 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (386 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (84 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -177844,7 +177508,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177871,9 +177535,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.6 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 45.673 0.525 +79: Performance: 182.877 0.131 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -177900,7 +177564,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177927,9 +177591,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.058 0.058 99.8 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 25.212 0.952 +79: Performance: 141.214 0.170 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -177958,7 +177622,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -177985,9 +177649,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.4 +79: Time: 0.005 0.005 99.3 79: (ns/day) (hour/ns) -79: Performance: 52.257 0.459 +79: Performance: 275.839 0.087 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178017,7 +177681,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178044,9 +177708,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.059 0.059 99.8 +79: Time: 0.012 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 24.801 0.968 +79: Performance: 126.806 0.189 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -178076,7 +177740,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178103,9 +177767,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.7 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 44.037 0.545 +79: Performance: 188.346 0.127 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 79: @@ -178135,7 +177799,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178162,12 +177826,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.039 99.8 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 37.354 0.643 +79: Performance: 160.666 0.149 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (404 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (83 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -178187,7 +177851,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178214,9 +177878,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.040 99.7 +79: Time: 0.008 0.008 99.4 79: (ns/day) (hour/ns) -79: Performance: 37.173 0.646 +79: Performance: 181.178 0.132 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178235,7 +177899,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178262,9 +177926,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.021 99.6 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 69.692 0.344 +79: Performance: 163.658 0.147 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178285,7 +177949,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178312,9 +177976,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.032 99.6 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 46.574 0.515 +79: Performance: 208.473 0.115 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178336,7 +178000,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178363,9 +178027,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.4 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 47.509 0.505 +79: Performance: 206.808 0.116 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -178387,7 +178051,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178414,9 +178078,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.044 0.044 99.6 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 33.242 0.722 +79: Performance: 235.966 0.102 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 79: @@ -178438,7 +178102,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178465,12 +178129,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.047 99.8 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 31.527 0.761 +79: Performance: 233.170 0.103 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (305 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (74 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -178490,7 +178154,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178517,9 +178181,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 42.968 0.559 +79: Performance: 217.720 0.110 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178538,7 +178202,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178565,9 +178229,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 46.151 0.520 +79: Performance: 297.125 0.081 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178588,7 +178252,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178615,9 +178279,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.5 +79: Time: 0.004 0.004 99.1 79: (ns/day) (hour/ns) -79: Performance: 72.403 0.331 +79: Performance: 336.332 0.071 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178639,7 +178303,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178666,9 +178330,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.4 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 44.636 0.538 +79: Performance: 246.256 0.097 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -178690,7 +178354,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178717,9 +178381,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.026 99.7 +79: Time: 0.007 0.007 99.4 79: (ns/day) (hour/ns) -79: Performance: 57.455 0.418 +79: Performance: 217.098 0.111 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 79: @@ -178741,7 +178405,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -178768,12 +178432,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 34.785 0.690 +79: Performance: 225.977 0.106 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (318 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (60 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -178788,7 +178452,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178816,9 +178480,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.047 0.047 99.8 +79: Time: 0.009 0.009 99.5 79: (ns/day) (hour/ns) -79: Performance: 31.196 0.769 +79: Performance: 167.983 0.143 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -178832,7 +178496,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178860,9 +178524,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.6 +79: Time: 0.006 0.006 99.4 79: (ns/day) (hour/ns) -79: Performance: 58.470 0.410 +79: Performance: 260.843 0.092 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -178886,7 +178550,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178914,9 +178578,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.037 0.037 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 39.334 0.610 +79: Performance: 246.888 0.097 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -178941,7 +178605,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -178969,9 +178633,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.038 0.039 99.7 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 38.079 0.630 +79: Performance: 142.300 0.169 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -178996,7 +178660,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179024,9 +178688,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.043 0.043 99.8 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 34.215 0.701 +79: Performance: 194.771 0.123 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 79: @@ -179051,7 +178715,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179079,12 +178743,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.7 +79: Time: 0.007 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 56.072 0.428 +79: Performance: 195.792 0.123 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (353 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (71 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -179107,7 +178771,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179135,9 +178799,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.039 99.6 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 37.374 0.642 +79: Performance: 214.902 0.112 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179159,7 +178823,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179187,9 +178851,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.030 99.1 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 49.583 0.484 +79: Performance: 301.119 0.080 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179213,7 +178877,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179241,9 +178905,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.024 99.4 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 62.301 0.385 +79: Performance: 311.283 0.077 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179268,7 +178932,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179296,9 +178960,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 43.478 0.552 +79: Performance: 228.865 0.105 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -179323,7 +178987,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179351,9 +179015,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.6 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 49.232 0.487 +79: Performance: 220.929 0.109 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 79: @@ -179378,7 +179042,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179405,15 +179069,13 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.048 0.048 99.5 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 30.764 0.780 +79: Performance: 202.139 0.119 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (322 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (60 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -179428,7 +179090,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179456,9 +179118,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.7 +79: Time: 0.007 0.007 99.4 79: (ns/day) (hour/ns) -79: Performance: 44.642 0.538 +79: Performance: 215.768 0.111 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179472,7 +179134,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179500,9 +179162,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.026 0.026 99.6 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 56.674 0.423 +79: Performance: 227.328 0.106 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179518,7 +179180,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179546,9 +179208,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.1 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 59.013 0.407 +79: Performance: 232.431 0.103 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179565,7 +179227,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179593,9 +179255,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.039 99.7 +79: Time: 0.011 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 37.603 0.638 +79: Performance: 127.583 0.188 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -179612,7 +179274,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179640,9 +179302,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 51.562 0.465 +79: Performance: 197.823 0.121 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 79: @@ -179659,7 +179321,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179687,12 +179349,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.038 0.038 99.7 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 38.432 0.624 +79: Performance: 190.725 0.126 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (295 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (73 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -179707,7 +179369,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179735,9 +179397,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.088 0.088 99.9 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 16.651 1.441 +79: Performance: 216.991 0.111 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -179751,7 +179413,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179779,9 +179441,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.5 +79: Time: 0.005 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 73.191 0.328 +79: Performance: 315.717 0.076 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -179797,7 +179459,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179825,9 +179487,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.025 99.6 +79: Time: 0.010 0.010 99.6 79: (ns/day) (hour/ns) -79: Performance: 59.782 0.401 +79: Performance: 145.585 0.165 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -179844,7 +179506,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179872,9 +179534,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.6 +79: Time: 0.006 0.006 99.4 79: (ns/day) (hour/ns) -79: Performance: 61.447 0.391 +79: Performance: 230.328 0.104 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -179891,7 +179553,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179919,9 +179581,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.039 99.7 +79: Time: 0.006 0.006 99.4 79: (ns/day) (hour/ns) -79: Performance: 37.334 0.643 +79: Performance: 260.534 0.092 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 79: @@ -179938,7 +179600,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -179966,12 +179628,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.8 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 34.624 0.693 +79: Performance: 234.332 0.102 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (423 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (65 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -179991,7 +179653,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180019,9 +179681,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 45.820 0.524 +79: Performance: 233.595 0.103 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180040,7 +179702,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180068,9 +179730,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.7 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 47.118 0.509 +79: Performance: 282.804 0.085 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180099,7 +179761,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180127,9 +179789,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.059 0.059 99.7 +79: Time: 0.005 0.005 99.1 79: (ns/day) (hour/ns) -79: Performance: 24.690 0.972 +79: Performance: 300.561 0.080 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180159,7 +179821,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180187,9 +179849,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.055 0.055 99.8 +79: Time: 0.010 0.010 99.6 79: (ns/day) (hour/ns) -79: Performance: 26.890 0.893 +79: Performance: 145.685 0.165 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -180219,7 +179881,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180247,9 +179909,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.058 0.058 99.6 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 25.297 0.949 +79: Performance: 187.594 0.128 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 79: @@ -180279,7 +179941,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180306,15 +179968,13 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.6 +79: Time: 0.012 0.012 99.7 79: (ns/day) (hour/ns) -79: Performance: 43.495 0.552 +79: Performance: 126.553 0.190 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (434 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (75 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -180342,7 +180002,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180370,9 +180030,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.7 +79: Time: 0.010 0.010 99.6 79: (ns/day) (hour/ns) -79: Performance: 40.562 0.592 +79: Performance: 152.392 0.157 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180399,7 +180059,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180427,9 +180087,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.060 0.060 99.8 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 24.396 0.984 +79: Performance: 180.008 0.133 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180458,7 +180118,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180486,9 +180146,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.048 0.048 99.8 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 30.429 0.789 +79: Performance: 211.552 0.113 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180518,7 +180178,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180546,9 +180206,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.038 0.038 99.5 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 38.757 0.619 +79: Performance: 163.911 0.146 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -180578,7 +180238,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180606,9 +180266,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.5 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 42.664 0.563 +79: Performance: 161.251 0.149 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 79: @@ -180638,7 +180298,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180666,12 +180326,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.009 0.009 99.6 79: (ns/day) (hour/ns) -79: Performance: 46.020 0.522 +79: Performance: 171.337 0.140 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (423 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (84 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -180691,7 +180351,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180719,9 +180379,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.7 +79: Time: 0.010 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 49.070 0.489 +79: Performance: 142.349 0.169 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -180740,7 +180400,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180768,9 +180428,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.6 +79: Time: 0.004 0.004 99.4 79: (ns/day) (hour/ns) -79: Performance: 53.037 0.453 +79: Performance: 336.755 0.071 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -180791,7 +180451,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180819,9 +180479,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.8 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 40.587 0.591 +79: Performance: 264.108 0.091 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -180843,7 +180503,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180871,9 +180531,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.035 99.6 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 42.423 0.566 +79: Performance: 183.182 0.131 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -180895,7 +180555,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180923,9 +180583,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.4 +79: Time: 0.009 0.009 99.6 79: (ns/day) (hour/ns) -79: Performance: 45.610 0.526 +79: Performance: 166.170 0.144 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 79: @@ -180947,7 +180607,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -180975,12 +180635,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.7 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 49.548 0.484 +79: Performance: 244.449 0.098 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (314 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (69 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -181000,7 +180660,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181028,9 +180688,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 41.864 0.573 +79: Performance: 218.577 0.110 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181049,7 +180709,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181077,9 +180737,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.6 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 72.805 0.330 +79: Performance: 234.207 0.102 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181100,7 +180760,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181128,9 +180788,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.023 0.023 99.6 +79: Time: 0.004 0.004 99.0 79: (ns/day) (hour/ns) -79: Performance: 63.201 0.380 +79: Performance: 367.292 0.065 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181152,7 +180812,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181180,9 +180840,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 45.347 0.529 +79: Performance: 240.151 0.100 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -181204,7 +180864,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181232,9 +180892,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.037 0.037 99.6 +79: Time: 0.006 0.006 99.5 79: (ns/day) (hour/ns) -79: Performance: 39.684 0.605 +79: Performance: 232.844 0.103 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 79: @@ -181256,7 +180916,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181284,12 +180944,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.033 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 45.073 0.532 +79: Performance: 214.259 0.112 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (280 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (59 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -181304,7 +180964,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181332,9 +180992,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.7 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 42.263 0.568 +79: Performance: 216.831 0.111 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181348,7 +181008,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181376,9 +181036,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.039 0.039 99.7 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 37.664 0.637 +79: Performance: 279.785 0.086 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181402,7 +181062,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181430,9 +181090,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.8 +79: Time: 0.005 0.005 99.3 79: (ns/day) (hour/ns) -79: Performance: 37.048 0.648 +79: Performance: 297.369 0.081 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181457,7 +181117,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181485,9 +181145,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.7 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 47.560 0.505 +79: Performance: 221.381 0.108 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -181512,7 +181172,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181540,9 +181200,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.037 0.037 99.8 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 39.640 0.605 +79: Performance: 220.194 0.109 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 79: @@ -181567,7 +181227,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181595,12 +181255,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.8 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 46.141 0.520 +79: Performance: 199.566 0.120 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (376 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (61 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -181623,7 +181283,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181651,9 +181311,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.037 99.8 +79: Time: 0.007 0.007 99.4 79: (ns/day) (hour/ns) -79: Performance: 40.198 0.597 +79: Performance: 209.117 0.115 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181675,7 +181335,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181703,9 +181363,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.6 +79: Time: 0.005 0.005 99.3 79: (ns/day) (hour/ns) -79: Performance: 49.802 0.482 +79: Performance: 311.298 0.077 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -181729,7 +181389,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181757,9 +181417,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.025 0.025 99.6 +79: Time: 0.005 0.005 99.6 79: (ns/day) (hour/ns) -79: Performance: 57.993 0.414 +79: Performance: 291.488 0.082 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -181784,7 +181444,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181812,9 +181472,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 41.377 0.580 +79: Performance: 262.186 0.092 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: @@ -181839,7 +181499,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181867,9 +181527,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.7 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 50.808 0.472 +79: Performance: 234.725 0.102 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 79: @@ -181894,7 +181554,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181922,12 +181582,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.5 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 44.641 0.538 +79: Performance: 243.637 0.099 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (323 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (59 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -181942,7 +181602,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -181970,9 +181630,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.8 +79: Time: 0.007 0.007 99.4 79: (ns/day) (hour/ns) -79: Performance: 52.570 0.457 +79: Performance: 214.528 0.112 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -181986,7 +181646,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182014,9 +181674,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.019 0.019 99.6 +79: Time: 0.005 0.005 99.3 79: (ns/day) (hour/ns) -79: Performance: 77.151 0.311 +79: Performance: 279.050 0.086 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182032,7 +181692,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182060,9 +181720,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.2 +79: Time: 0.004 0.004 99.4 79: (ns/day) (hour/ns) -79: Performance: 71.870 0.334 +79: Performance: 363.650 0.066 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182079,7 +181739,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182107,9 +181767,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.7 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 51.042 0.470 +79: Performance: 133.439 0.180 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: @@ -182126,7 +181786,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182153,12 +181813,10 @@ 79: 79: Writing final coordinates. 79: -79: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.8 +79: Time: 0.008 0.008 99.6 79: (ns/day) (hour/ns) -79: Performance: 50.371 0.476 +79: Performance: 187.400 0.128 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 79: @@ -182175,7 +181833,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182203,12 +181861,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.043 0.043 99.7 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 34.408 0.698 +79: Performance: 159.708 0.150 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (272 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (74 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -182223,7 +181881,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182251,9 +181909,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.032 0.032 99.7 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 45.829 0.524 +79: Performance: 176.978 0.136 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182267,7 +181925,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182295,9 +181953,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.020 0.020 99.5 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 73.398 0.327 +79: Performance: 201.557 0.119 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182313,7 +181971,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182341,9 +181999,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.021 0.022 99.6 +79: Time: 0.006 0.006 99.6 79: (ns/day) (hour/ns) -79: Performance: 68.153 0.352 +79: Performance: 242.658 0.099 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182360,7 +182018,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182388,9 +182046,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.8 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 36.857 0.651 +79: Performance: 166.638 0.144 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: @@ -182407,7 +182065,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182435,9 +182093,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.8 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 31.996 0.750 +79: Performance: 159.448 0.151 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 79: @@ -182454,7 +182112,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -182482,12 +182140,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.8 +79: Time: 0.009 0.010 99.7 79: (ns/day) (hour/ns) -79: Performance: 41.457 0.579 +79: Performance: 154.204 0.156 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (387 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (85 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -182507,7 +182165,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182534,9 +182192,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.038 0.038 99.7 +79: Time: 0.013 0.013 99.9 79: (ns/day) (hour/ns) -79: Performance: 38.331 0.626 +79: Performance: 109.277 0.220 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182555,7 +182213,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182582,9 +182240,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.7 +79: Time: 0.012 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 34.867 0.688 +79: Performance: 118.528 0.202 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182613,7 +182271,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182640,9 +182298,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.8 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 40.246 0.596 +79: Performance: 166.300 0.144 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -182672,7 +182330,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182699,9 +182357,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.045 0.045 99.7 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 32.876 0.730 +79: Performance: 134.045 0.179 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: @@ -182731,7 +182389,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182758,9 +182416,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.041 0.041 99.7 +79: Time: 0.016 0.016 99.9 79: (ns/day) (hour/ns) -79: Performance: 35.824 0.670 +79: Performance: 92.928 0.258 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 79: @@ -182790,7 +182448,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182817,12 +182475,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.041 0.041 99.8 +79: Time: 0.012 0.012 99.9 79: (ns/day) (hour/ns) -79: Performance: 35.761 0.671 +79: Performance: 118.471 0.203 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (416 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (106 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -182850,7 +182508,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182877,9 +182535,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.037 99.7 +79: Time: 0.018 0.018 99.9 79: (ns/day) (hour/ns) -79: Performance: 40.172 0.597 +79: Performance: 81.387 0.295 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -182906,7 +182564,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182933,9 +182591,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.6 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 44.420 0.540 +79: Performance: 186.543 0.129 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -182964,7 +182622,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -182991,9 +182649,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.8 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 40.411 0.594 +79: Performance: 173.670 0.138 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183023,7 +182681,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183050,9 +182708,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.6 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 36.377 0.660 +79: Performance: 157.439 0.152 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: @@ -183082,7 +182740,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183109,9 +182767,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.041 0.041 99.8 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 35.588 0.674 +79: Performance: 107.969 0.222 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 79: @@ -183141,7 +182799,7 @@ 79: There were 3 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183168,12 +182826,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.043 0.043 99.8 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 34.321 0.699 +79: Performance: 130.317 0.184 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (421 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (97 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -183193,7 +182851,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183220,9 +182878,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.062 0.062 99.8 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 23.691 1.013 +79: Performance: 128.778 0.186 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183241,7 +182899,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183268,9 +182926,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.052 0.052 99.9 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 28.374 0.846 +79: Performance: 171.232 0.140 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183291,7 +182949,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183318,9 +182976,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.9 +79: Time: 0.008 0.008 99.8 79: (ns/day) (hour/ns) -79: Performance: 31.924 0.752 +79: Performance: 184.526 0.130 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183342,7 +183000,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183369,9 +183027,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.051 0.051 99.9 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 28.524 0.841 +79: Performance: 147.878 0.162 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: @@ -183393,7 +183051,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183420,9 +183078,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.052 0.052 99.9 +79: Time: 0.012 0.012 99.9 79: (ns/day) (hour/ns) -79: Performance: 28.382 0.846 +79: Performance: 124.180 0.193 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 79: @@ -183444,7 +183102,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI thread @@ -183471,12 +183129,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.048 0.048 99.8 +79: Time: 0.012 0.012 99.9 79: (ns/day) (hour/ns) -79: Performance: 30.726 0.781 +79: Performance: 119.816 0.200 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (519 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (90 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -183491,7 +183149,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183519,9 +183177,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.043 0.043 99.7 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 34.315 0.699 +79: Performance: 157.010 0.153 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183535,7 +183193,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183563,9 +183221,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.7 +79: Time: 0.007 0.007 99.5 79: (ns/day) (hour/ns) -79: Performance: 43.334 0.554 +79: Performance: 201.901 0.119 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183589,7 +183247,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183617,9 +183275,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.7 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 41.137 0.583 +79: Performance: 151.422 0.158 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183644,7 +183302,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183672,9 +183330,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.048 0.048 99.8 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 30.341 0.791 +79: Performance: 144.982 0.166 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: @@ -183699,7 +183357,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183727,9 +183385,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.047 0.047 99.8 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 31.290 0.767 +79: Performance: 138.204 0.174 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 79: @@ -183754,7 +183412,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183782,12 +183440,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.045 0.045 99.8 +79: Time: 0.014 0.014 99.9 79: (ns/day) (hour/ns) -79: Performance: 32.597 0.736 +79: Performance: 102.230 0.235 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (426 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (90 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -183810,7 +183468,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183838,9 +183496,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.052 0.053 99.7 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 27.951 0.859 +79: Performance: 105.939 0.227 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -183862,7 +183520,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183890,9 +183548,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.031 99.6 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 47.320 0.507 +79: Performance: 170.985 0.140 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -183916,7 +183574,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183944,9 +183602,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.035 0.035 99.5 +79: Time: 0.008 0.008 99.7 79: (ns/day) (hour/ns) -79: Performance: 41.868 0.573 +79: Performance: 187.042 0.128 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -183971,7 +183629,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -183999,9 +183657,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.7 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 34.755 0.691 +79: Performance: 108.933 0.220 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: @@ -184026,7 +183684,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184054,9 +183712,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.6 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 40.359 0.595 +79: Performance: 159.961 0.150 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 79: @@ -184081,7 +183739,7 @@ 79: There were 2 NOTEs 79: 79: There was 1 WARNING -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184109,12 +183767,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.048 0.048 99.8 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 30.623 0.784 +79: Performance: 128.493 0.187 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (412 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (97 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -184129,7 +183787,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184157,9 +183815,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.7 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 36.411 0.659 +79: Performance: 147.119 0.163 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184173,7 +183831,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184201,9 +183859,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.6 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 40.695 0.590 +79: Performance: 201.603 0.119 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184219,7 +183877,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184247,9 +183905,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.031 0.032 99.6 +79: Time: 0.006 0.006 99.7 79: (ns/day) (hour/ns) -79: Performance: 46.559 0.515 +79: Performance: 232.985 0.103 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184266,7 +183924,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184294,9 +183952,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.044 0.044 99.7 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 33.673 0.713 +79: Performance: 136.565 0.176 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: @@ -184313,7 +183971,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184341,9 +183999,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.037 0.037 99.7 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 39.909 0.601 +79: Performance: 148.516 0.162 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 79: @@ -184360,7 +184018,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184388,12 +184046,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.041 0.042 99.4 +79: Time: 0.012 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 35.337 0.679 +79: Performance: 121.312 0.198 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (390 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (83 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -184408,7 +184066,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184436,9 +184094,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.7 +79: Time: 0.012 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 31.845 0.754 +79: Performance: 121.128 0.198 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184452,7 +184110,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184480,9 +184138,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.033 0.033 99.6 +79: Time: 0.009 0.009 99.7 79: (ns/day) (hour/ns) -79: Performance: 44.911 0.534 +79: Performance: 161.268 0.149 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184506,7 +184164,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184534,9 +184192,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.036 0.036 99.7 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 40.404 0.594 +79: Performance: 132.743 0.181 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184561,7 +184219,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184589,9 +184247,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.045 0.045 99.7 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 32.836 0.731 +79: Performance: 130.532 0.184 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: @@ -184616,7 +184274,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184644,9 +184302,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.8 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 31.948 0.751 +79: Performance: 103.618 0.232 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 79: @@ -184671,7 +184329,7 @@ 79: 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184699,12 +184357,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.7 +79: Time: 0.009 0.009 99.8 79: (ns/day) (hour/ns) -79: Performance: 37.054 0.648 +79: Performance: 157.665 0.152 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (403 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (93 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -184725,7 +184383,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184753,9 +184411,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.050 0.050 99.6 +79: Time: 0.014 0.014 99.7 79: (ns/day) (hour/ns) -79: Performance: 29.116 0.824 +79: Performance: 101.583 0.236 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -184775,7 +184433,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 3 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184803,9 +184461,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.042 0.042 99.7 +79: Time: 0.012 0.012 99.7 79: (ns/day) (hour/ns) -79: Performance: 34.597 0.694 +79: Performance: 122.555 0.196 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -184835,7 +184493,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184863,9 +184521,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.037 0.037 99.5 +79: Time: 0.014 0.014 99.8 79: (ns/day) (hour/ns) -79: Performance: 39.954 0.601 +79: Performance: 107.986 0.222 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -184896,7 +184554,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184924,9 +184582,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.046 0.046 99.6 +79: Time: 0.018 0.018 99.8 79: (ns/day) (hour/ns) -79: Performance: 31.949 0.751 +79: Performance: 82.331 0.292 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: @@ -184957,7 +184615,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -184985,9 +184643,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.040 0.040 99.6 +79: Time: 0.011 0.011 99.7 79: (ns/day) (hour/ns) -79: Performance: 36.895 0.650 +79: Performance: 134.078 0.179 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 79: @@ -185018,7 +184676,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -185046,12 +184704,12 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.064 0.064 99.8 +79: Time: 0.011 0.011 99.7 79: (ns/day) (hour/ns) -79: Performance: 22.909 1.048 +79: Performance: 133.938 0.179 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (567 ms) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (107 ms) 79: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -185066,7 +184724,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -185094,9 +184752,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.071 0.071 99.7 +79: Time: 0.011 0.012 99.8 79: (ns/day) (hour/ns) -79: Performance: 20.773 1.155 +79: Performance: 127.535 0.188 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185110,7 +184768,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -185138,9 +184796,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.047 0.048 99.3 +79: Time: 0.007 0.007 99.7 79: (ns/day) (hour/ns) -79: Performance: 30.766 0.780 +79: Performance: 203.764 0.118 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185156,7 +184814,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -185184,9 +184842,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.061 0.061 99.8 +79: Time: 0.007 0.007 99.5 79: (ns/day) (hour/ns) -79: Performance: 24.175 0.993 +79: Performance: 219.817 0.109 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185203,7 +184861,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -185231,9 +184889,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.051 0.051 99.8 +79: Time: 0.011 0.011 99.8 79: (ns/day) (hour/ns) -79: Performance: 28.584 0.840 +79: Performance: 139.497 0.172 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: @@ -185250,7 +184908,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -185278,9 +184936,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.067 0.067 99.9 +79: Time: 0.013 0.013 99.8 79: (ns/day) (hour/ns) -79: Performance: 21.788 1.102 +79: Performance: 112.321 0.214 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 79: @@ -185297,7 +184955,7 @@ 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: There were 2 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 79: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 79: @@ -185325,18 +184983,18 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.067 0.067 99.8 +79: Time: 0.010 0.010 99.8 79: (ns/day) (hour/ns) -79: Performance: 21.980 1.092 +79: Performance: 144.561 0.166 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (666 ms) -79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (9851 ms total) +79: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (87 ms) +79: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1999 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 25 tests from 1 test suite ran. (10084 ms total) +79: [==========] 25 tests from 1 test suite ran. (2024 ms total) 79: [ PASSED ] 25 tests. -79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 10.13 sec +79/87 Test #79: MdrunCoordinationCouplingTests1Rank ....... Passed 2.04 sec test 80 Start 80: MdrunCoordinationCouplingTests2Ranks @@ -185365,7 +185023,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185397,18 +185055,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.8%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.0%. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 100 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.159 0.080 199.7 +80: Time: 0.027 0.014 199.4 80: (ns/day) (hour/ns) -80: Performance: 18.412 1.304 +80: Performance: 108.264 0.222 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185427,7 +185085,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185458,20 +185116,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.9%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.3%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.065 0.033 199.3 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 45.100 0.532 +80: Performance: 224.819 0.107 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185500,7 +185157,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185531,20 +185188,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.7%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.2%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.043 0.022 198.4 +80: Time: 0.011 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 67.507 0.356 +80: Performance: 266.733 0.090 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -185574,7 +185230,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185605,19 +185261,20 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.1%. -80: The balanceable part of the MD step is 35%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 7.9%. +80: The balanceable part of the MD step is 41%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.2%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 61 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.094 0.047 198.3 +80: Time: 0.017 0.009 199.1 80: (ns/day) (hour/ns) -80: Performance: 31.116 0.771 +80: Performance: 169.529 0.142 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -185647,7 +185304,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185679,18 +185336,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.8%. -80: The balanceable part of the MD step is 38%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 62 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.105 0.070 149.3 +80: Time: 0.018 0.009 199.1 80: (ns/day) (hour/ns) -80: Performance: 20.844 1.151 +80: Performance: 165.037 0.145 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 80: @@ -185720,7 +185377,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185752,18 +185409,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.9%. -80: The balanceable part of the MD step is 38%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 3.9%. +80: The balanceable part of the MD step is 42%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. +80: 80: +80: NOTE: 48 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.068 0.034 199.4 +80: Time: 0.018 0.009 199.2 80: (ns/day) (hour/ns) -80: Performance: 42.820 0.560 +80: Performance: 163.290 0.147 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (765 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (89 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -185791,7 +185451,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185823,17 +185483,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.2%. -80: The balanceable part of the MD step is 53%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.1%. +80: Average load imbalance: 2.2%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.056 0.028 198.9 +80: Time: 0.020 0.010 199.2 80: (ns/day) (hour/ns) -80: Performance: 52.008 0.461 +80: Performance: 143.023 0.168 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -185860,7 +185521,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185892,18 +185553,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.3%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.2%. +80: Average load imbalance: 2.0%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 198.7 +80: Time: 0.013 0.007 198.8 80: (ns/day) (hour/ns) -80: Performance: 48.305 0.497 +80: Performance: 221.688 0.108 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -185932,7 +185593,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -185964,18 +185625,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.7%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.021 0.011 196.9 +80: Time: 0.013 0.006 198.7 80: (ns/day) (hour/ns) -80: Performance: 135.732 0.177 +80: Performance: 232.888 0.103 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186005,7 +185666,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186036,29 +185697,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 18.4%. -80: The balanceable part of the MD step is 57%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 10.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -80: -80: NOTE: 10.4 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 2.4%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: -80: NOTE: 12 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.678 0.848 197.9 +80: Time: 0.015 0.008 198.9 80: (ns/day) (hour/ns) -80: Performance: 1.733 13.848 +80: Performance: 189.770 0.126 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -186088,7 +185739,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186121,14 +185772,17 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 3.3%. -80: The balanceable part of the MD step is 1%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. +80: 80: +80: NOTE: 48 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.178 0.089 199.6 +80: Time: 0.018 0.009 199.0 80: (ns/day) (hour/ns) -80: Performance: 16.499 1.455 +80: Performance: 166.771 0.144 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 80: @@ -186158,7 +185812,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186189,23 +185843,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 8.5%. -80: The balanceable part of the MD step is 39%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.4%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.2%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.058 0.029 199.2 +80: Time: 0.020 0.010 199.1 80: (ns/day) (hour/ns) -80: Performance: 50.251 0.478 +80: Performance: 145.227 0.165 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (2876 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (83 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -186225,7 +185878,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186257,18 +185910,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.6%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 1.7%. +80: The balanceable part of the MD step is 54%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 198.7 +80: Time: 0.019 0.009 199.1 80: (ns/day) (hour/ns) -80: Performance: 73.771 0.325 +80: Performance: 156.942 0.153 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186287,7 +185940,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186318,25 +185971,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 22.3%. -80: The balanceable part of the MD step is 27%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 6.0%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: -80: NOTE: 6.0 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.145 0.073 198.8 +80: Time: 0.021 0.010 199.3 80: (ns/day) (hour/ns) -80: Performance: 20.157 1.191 +80: Performance: 140.012 0.171 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186357,7 +186004,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186389,18 +186036,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.1%. -80: The balanceable part of the MD step is 44%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.8%. +80: Average load imbalance: 2.3%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.086 0.043 199.0 +80: Time: 0.017 0.008 199.0 80: (ns/day) (hour/ns) -80: Performance: 34.019 0.705 +80: Performance: 173.996 0.138 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186422,7 +186069,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186453,24 +186100,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 99.1%. -80: The balanceable part of the MD step is 16%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 16.3%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.5%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: -80: NOTE: 16.3 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +80: NOTE: 47 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.379 0.190 199.8 +80: Time: 0.013 0.007 198.7 80: (ns/day) (hour/ns) -80: Performance: 7.751 3.096 +80: Performance: 224.671 0.107 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -186492,7 +186134,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186523,25 +186165,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 20.2%. -80: The balanceable part of the MD step is 33%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 6.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 4.1%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: -80: NOTE: 6.7 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 198.7 +80: Time: 0.018 0.009 199.1 80: (ns/day) (hour/ns) -80: Performance: 48.912 0.491 +80: Performance: 162.632 0.148 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 80: @@ -186563,7 +186199,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186595,25 +186231,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 8.7%. -80: The balanceable part of the MD step is 7%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. -80: +80: Average load imbalance: 1.6%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.8%. 80: -80: NOTE: 34 % of the run time was spent in domain decomposition, -80: 1 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) 80: -80: NOTE: 32 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.075 0.038 198.8 +80: Time: 0.024 0.012 199.3 80: (ns/day) (hour/ns) -80: Performance: 39.004 0.615 +80: Performance: 123.710 0.194 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1483 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (88 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -186633,7 +186265,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186665,18 +186297,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 1.3%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: -80: NOTE: 55 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.141 0.071 199.3 +80: Time: 0.017 0.008 199.0 80: (ns/day) (hour/ns) -80: Performance: 20.694 1.160 +80: Performance: 176.501 0.136 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -186695,7 +186327,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186726,20 +186358,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 7.0%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.5%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 30%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 42 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.054 0.027 199.1 +80: Time: 0.012 0.006 198.6 80: (ns/day) (hour/ns) -80: Performance: 54.558 0.440 +80: Performance: 245.775 0.098 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -186760,7 +186391,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186792,18 +186423,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.3%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.3%. +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.1%. 80: 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.060 0.030 198.8 +80: Time: 0.014 0.007 198.9 80: (ns/day) (hour/ns) -80: Performance: 49.021 0.490 +80: Performance: 206.520 0.116 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -186825,7 +186456,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186856,20 +186487,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 5.2%. -80: The balanceable part of the MD step is 41%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.5%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.064 0.032 199.5 +80: Time: 0.019 0.010 199.1 80: (ns/day) (hour/ns) -80: Performance: 45.746 0.525 +80: Performance: 153.765 0.156 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -186891,7 +186521,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186923,18 +186553,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.7%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.3%. +80: Average load imbalance: 4.2%. +80: The balanceable part of the MD step is 45%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.9%. 80: 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.112 0.056 199.4 +80: Time: 0.017 0.009 199.0 80: (ns/day) (hour/ns) -80: Performance: 26.157 0.918 +80: Performance: 168.672 0.142 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 80: @@ -186956,7 +186586,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -186988,21 +186618,21 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 47%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: Average load imbalance: 2.8%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.077 0.039 198.7 +80: Time: 0.029 0.015 199.3 80: (ns/day) (hour/ns) -80: Performance: 38.063 0.631 +80: Performance: 101.228 0.237 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (648 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (84 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -187017,7 +186647,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187047,13 +186677,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 59 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.040 199.2 +80: Time: 0.022 0.011 199.3 80: (ns/day) (hour/ns) -80: Performance: 36.451 0.658 +80: Performance: 132.656 0.181 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187067,7 +186697,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187097,13 +186727,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.065 0.033 198.4 +80: Time: 0.015 0.008 199.0 80: (ns/day) (hour/ns) -80: Performance: 44.848 0.535 +80: Performance: 192.808 0.124 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187127,7 +186757,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187157,13 +186787,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 56 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.137 0.069 199.3 +80: Time: 0.021 0.011 199.3 80: (ns/day) (hour/ns) -80: Performance: 21.336 1.125 +80: Performance: 138.548 0.173 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187188,7 +186818,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187218,13 +186848,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.071 0.036 199.2 +80: Time: 0.014 0.007 198.9 80: (ns/day) (hour/ns) -80: Performance: 41.232 0.582 +80: Performance: 206.610 0.116 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -187249,7 +186879,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187279,13 +186909,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 63 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.104 0.052 199.3 +80: Time: 0.020 0.010 198.9 80: (ns/day) (hour/ns) -80: Performance: 28.228 0.850 +80: Performance: 148.873 0.161 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 80: @@ -187310,7 +186940,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187340,16 +186970,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 71 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.141 0.075 189.2 +80: Time: 0.021 0.011 199.2 80: (ns/day) (hour/ns) -80: Performance: 19.671 1.220 +80: Performance: 137.587 0.174 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (715 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (92 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -187372,7 +187002,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187406,9 +187036,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.097 0.049 199.3 +80: Time: 0.058 0.029 199.3 80: (ns/day) (hour/ns) -80: Performance: 30.190 0.795 +80: Performance: 50.619 0.474 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187430,7 +187060,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187460,13 +187090,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 63 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.132 0.098 135.1 +80: Time: 0.026 0.013 198.7 80: (ns/day) (hour/ns) -80: Performance: 14.998 1.600 +80: Performance: 114.238 0.210 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187490,7 +187120,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187520,13 +187150,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 21 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.239 0.120 199.7 +80: Time: 0.026 0.013 198.5 80: (ns/day) (hour/ns) -80: Performance: 12.269 1.956 +80: Performance: 113.914 0.211 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187551,7 +187181,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187581,13 +187211,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 60 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.122 0.092 131.6 +80: Time: 0.028 0.014 198.7 80: (ns/day) (hour/ns) -80: Performance: 15.899 1.510 +80: Performance: 103.193 0.233 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -187612,7 +187242,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187642,13 +187272,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.161 0.080 199.7 +80: Time: 0.039 0.019 198.5 80: (ns/day) (hour/ns) -80: Performance: 18.252 1.315 +80: Performance: 75.600 0.317 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 80: @@ -187673,7 +187303,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187703,16 +187333,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.085 0.043 199.2 +80: Time: 0.041 0.021 199.0 80: (ns/day) (hour/ns) -80: Performance: 34.481 0.696 +80: Performance: 71.235 0.337 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1708 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (226 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -187727,7 +187357,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187757,13 +187387,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.116 0.058 199.2 +80: Time: 0.024 0.012 198.5 80: (ns/day) (hour/ns) -80: Performance: 25.271 0.950 +80: Performance: 119.507 0.201 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -187777,7 +187407,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187807,13 +187437,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.672 0.872 191.8 +80: Time: 0.025 0.013 198.7 80: (ns/day) (hour/ns) -80: Performance: 1.685 14.244 +80: Performance: 116.488 0.206 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -187829,7 +187459,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187859,13 +187489,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 60 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.163 0.082 199.3 +80: Time: 0.022 0.011 196.4 80: (ns/day) (hour/ns) -80: Performance: 17.990 1.334 +80: Performance: 128.516 0.187 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -187882,7 +187512,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187912,13 +187542,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.112 0.056 199.2 +80: Time: 0.040 0.020 198.7 80: (ns/day) (hour/ns) -80: Performance: 26.130 0.918 +80: Performance: 73.059 0.329 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -187935,7 +187565,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -187965,13 +187595,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.142 0.071 199.7 +80: Time: 0.038 0.019 198.8 80: (ns/day) (hour/ns) -80: Performance: 20.591 1.166 +80: Performance: 77.646 0.309 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 80: @@ -187988,7 +187618,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188018,16 +187648,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 68 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.139 0.078 179.6 +80: Time: 0.068 0.034 198.4 80: (ns/day) (hour/ns) -80: Performance: 18.936 1.267 +80: Performance: 42.655 0.563 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (2402 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (475 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -188042,7 +187672,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188072,13 +187702,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.109 0.055 199.0 +80: Time: 0.128 0.064 199.7 80: (ns/day) (hour/ns) -80: Performance: 26.829 0.895 +80: Performance: 22.966 1.045 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188092,7 +187722,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188122,13 +187752,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.032 199.3 +80: Time: 0.032 0.016 198.8 80: (ns/day) (hour/ns) -80: Performance: 46.483 0.516 +80: Performance: 91.062 0.264 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188144,7 +187774,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188174,17 +187804,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 20 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) -80: -80: NOTE: 37 % of the run time was spent communicating energies, +80: NOTE: 50 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.125 0.063 199.5 +80: Time: 0.042 0.022 194.6 80: (ns/day) (hour/ns) -80: Performance: 23.451 1.023 +80: Performance: 67.880 0.354 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188201,7 +187827,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188231,13 +187857,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.103 0.051 199.4 +80: Time: 0.021 0.011 198.2 80: (ns/day) (hour/ns) -80: Performance: 28.548 0.841 +80: Performance: 136.331 0.176 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -188254,7 +187880,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188284,13 +187910,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 54 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.103 0.052 198.1 +80: Time: 0.048 0.024 199.3 80: (ns/day) (hour/ns) -80: Performance: 28.316 0.848 +80: Performance: 61.482 0.390 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 80: @@ -188307,7 +187933,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188337,16 +187963,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.118 0.059 199.2 +80: Time: 0.043 0.021 199.1 80: (ns/day) (hour/ns) -80: Performance: 24.715 0.971 +80: Performance: 68.405 0.351 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (690 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (320 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -188366,7 +187992,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188396,13 +188022,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.166 0.083 199.6 +80: Time: 0.037 0.019 199.1 80: (ns/day) (hour/ns) -80: Performance: 17.662 1.359 +80: Performance: 79.223 0.303 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188421,7 +188047,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188451,13 +188077,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 60 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.090 0.062 145.2 +80: Time: 0.017 0.009 197.7 80: (ns/day) (hour/ns) -80: Performance: 23.611 1.016 +80: Performance: 168.373 0.143 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188486,7 +188112,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188516,13 +188142,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.073 0.037 199.3 +80: Time: 0.021 0.011 198.6 80: (ns/day) (hour/ns) -80: Performance: 40.192 0.597 +80: Performance: 137.384 0.175 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188552,7 +188178,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188586,9 +188212,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.071 0.036 199.4 +80: Time: 0.051 0.026 199.4 80: (ns/day) (hour/ns) -80: Performance: 41.052 0.585 +80: Performance: 57.364 0.418 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -188618,7 +188244,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188648,13 +188274,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.105 0.070 149.0 +80: Time: 0.023 0.012 198.3 80: (ns/day) (hour/ns) -80: Performance: 20.907 1.148 +80: Performance: 127.697 0.188 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 80: @@ -188684,7 +188310,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188718,12 +188344,12 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.164 0.082 199.4 +80: Time: 0.024 0.012 198.3 80: (ns/day) (hour/ns) -80: Performance: 17.871 1.343 +80: Performance: 119.816 0.200 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1162 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (237 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -188751,7 +188377,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188781,13 +188407,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.260 0.648 194.5 +80: Time: 0.034 0.017 198.8 80: (ns/day) (hour/ns) -80: Performance: 2.268 10.584 +80: Performance: 86.066 0.279 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -188814,7 +188440,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188844,13 +188470,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 70 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.077 0.043 178.4 +80: Time: 0.029 0.015 198.3 80: (ns/day) (hour/ns) -80: Performance: 33.831 0.709 +80: Performance: 98.817 0.243 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -188879,7 +188505,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188909,13 +188535,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 60 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.049 0.025 197.8 +80: Time: 0.027 0.014 197.2 80: (ns/day) (hour/ns) -80: Performance: 58.946 0.407 +80: Performance: 107.159 0.224 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -188945,7 +188571,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -188975,13 +188601,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 100 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.860 0.480 179.2 +80: Time: 0.042 0.022 196.2 80: (ns/day) (hour/ns) -80: Performance: 3.060 7.843 +80: Performance: 68.094 0.352 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -189011,7 +188637,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189041,13 +188667,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 100 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.895 0.948 200.0 +80: Time: 0.028 0.014 198.6 80: (ns/day) (hour/ns) -80: Performance: 1.550 15.484 +80: Performance: 103.099 0.233 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 80: @@ -189077,7 +188703,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189107,16 +188733,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.975 0.988 200.0 +80: Time: 0.029 0.015 198.7 80: (ns/day) (hour/ns) -80: Performance: 1.487 16.136 +80: Performance: 99.731 0.241 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (5085 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (284 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -189136,7 +188762,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189166,13 +188792,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.144 0.072 199.5 +80: Time: 0.024 0.012 198.5 80: (ns/day) (hour/ns) -80: Performance: 20.309 1.182 +80: Performance: 121.669 0.197 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189191,7 +188817,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189221,13 +188847,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.070 0.035 198.7 +80: Time: 0.031 0.016 198.8 80: (ns/day) (hour/ns) -80: Performance: 41.488 0.578 +80: Performance: 93.330 0.257 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189248,7 +188874,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189278,13 +188904,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 63 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.094 0.047 198.8 +80: Time: 0.031 0.016 198.8 80: (ns/day) (hour/ns) -80: Performance: 31.194 0.769 +80: Performance: 93.566 0.257 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189306,7 +188932,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189336,13 +188962,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.118 0.059 199.5 +80: Time: 0.036 0.019 196.0 80: (ns/day) (hour/ns) -80: Performance: 24.820 0.967 +80: Performance: 79.070 0.304 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -189364,7 +188990,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189394,13 +189020,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 55 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.094 0.049 191.4 +80: Time: 0.065 0.033 199.0 80: (ns/day) (hour/ns) -80: Performance: 29.755 0.807 +80: Performance: 44.782 0.536 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 80: @@ -189422,7 +189048,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189452,13 +189078,16 @@ 80: 80: Writing final coordinates. 80: +80: NOTE: 51 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options +80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.120 0.108 111.3 +80: Time: 0.029 0.014 198.7 80: (ns/day) (hour/ns) -80: Performance: 13.592 1.766 +80: Performance: 102.314 0.235 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1061 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (413 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -189478,7 +189107,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189508,12 +189137,13 @@ 80: 80: Writing final coordinates. 80: -80: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +80: NOTE: 46 % of the run time was spent communicating energies, +80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.141 0.075 188.2 +80: Time: 0.029 0.015 198.6 80: (ns/day) (hour/ns) -80: Performance: 19.657 1.221 +80: Performance: 99.635 0.241 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189532,7 +189162,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189562,13 +189192,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 67 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.174 0.087 199.5 +80: Time: 0.036 0.018 198.5 80: (ns/day) (hour/ns) -80: Performance: 16.838 1.425 +80: Performance: 80.586 0.298 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189589,7 +189219,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189619,13 +189249,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.089 0.045 199.1 +80: Time: 0.034 0.017 199.0 80: (ns/day) (hour/ns) -80: Performance: 32.952 0.728 +80: Performance: 86.444 0.278 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189647,7 +189277,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189677,13 +189307,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 49 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.070 0.035 199.5 +80: Time: 0.048 0.024 199.1 80: (ns/day) (hour/ns) -80: Performance: 41.613 0.577 +80: Performance: 61.436 0.391 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -189705,7 +189335,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189735,13 +189365,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 71 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.109 0.055 199.3 +80: Time: 0.058 0.029 198.9 80: (ns/day) (hour/ns) -80: Performance: 26.775 0.896 +80: Performance: 50.679 0.474 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 80: @@ -189763,7 +189393,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189793,16 +189423,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 48 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.075 0.038 199.6 +80: Time: 0.034 0.017 199.0 80: (ns/day) (hour/ns) -80: Performance: 39.149 0.613 +80: Performance: 85.251 0.282 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (892 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (400 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -189817,7 +189447,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189847,13 +189477,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 48 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.083 0.042 199.5 +80: Time: 0.027 0.013 198.8 80: (ns/day) (hour/ns) -80: Performance: 35.094 0.684 +80: Performance: 109.433 0.219 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -189867,7 +189497,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189897,13 +189527,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 64 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.031 198.4 +80: Time: 0.024 0.013 188.1 80: (ns/day) (hour/ns) -80: Performance: 48.036 0.500 +80: Performance: 115.550 0.208 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -189927,7 +189557,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -189957,13 +189587,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.040 0.020 199.0 +80: Time: 0.025 0.012 198.7 80: (ns/day) (hour/ns) -80: Performance: 73.040 0.329 +80: Performance: 118.138 0.203 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -189988,7 +189618,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190022,9 +189652,9 @@ 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.029 198.3 +80: Time: 0.030 0.017 174.1 80: (ns/day) (hour/ns) -80: Performance: 50.943 0.471 +80: Performance: 86.515 0.277 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -190049,7 +189679,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190079,13 +189709,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 46 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.032 199.5 +80: Time: 0.046 0.023 199.3 80: (ns/day) (hour/ns) -80: Performance: 46.588 0.515 +80: Performance: 63.281 0.379 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 80: @@ -190110,7 +189740,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190140,16 +189770,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.040 199.5 +80: Time: 0.027 0.013 198.7 80: (ns/day) (hour/ns) -80: Performance: 36.817 0.652 +80: Performance: 109.998 0.218 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (615 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (479 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -190172,7 +189802,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190202,13 +189832,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 50 % of the run time was spent communicating energies, +80: NOTE: 59 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.103 0.052 199.6 +80: Time: 0.040 0.020 198.8 80: (ns/day) (hour/ns) -80: Performance: 28.381 0.846 +80: Performance: 73.860 0.325 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190230,7 +189860,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190260,13 +189890,17 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 15 % of the run time was spent in domain decomposition, +80: 0 % of the run time was spent in pair search, +80: you might want to increase nstlist (this has no effect on accuracy) +80: +80: NOTE: 41 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.042 0.021 198.9 +80: Time: 0.043 0.022 199.2 80: (ns/day) (hour/ns) -80: Performance: 69.271 0.346 +80: Performance: 67.551 0.355 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190290,7 +189924,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190320,13 +189954,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.024 0.012 198.6 +80: Time: 0.020 0.010 197.2 80: (ns/day) (hour/ns) -80: Performance: 121.433 0.198 +80: Performance: 141.735 0.169 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190351,7 +189985,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190381,13 +190015,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.064 0.032 199.3 +80: Time: 0.024 0.012 198.6 80: (ns/day) (hour/ns) -80: Performance: 45.506 0.527 +80: Performance: 121.365 0.198 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: @@ -190412,7 +190046,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190442,13 +190076,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 52 % of the run time was spent communicating energies, +80: NOTE: 44 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.288 0.660 195.2 +80: Time: 0.018 0.011 165.3 80: (ns/day) (hour/ns) -80: Performance: 2.226 10.781 +80: Performance: 136.161 0.176 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file 80: @@ -190473,7 +190107,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190503,16 +190137,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 67 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.095 0.049 192.3 +80: Time: 0.016 0.008 198.1 80: (ns/day) (hour/ns) -80: Performance: 29.842 0.804 +80: Performance: 182.845 0.131 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (2516 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (238 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -190527,7 +190161,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190557,13 +190191,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 60 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.091 0.046 199.0 +80: Time: 0.024 0.012 198.3 80: (ns/day) (hour/ns) -80: Performance: 32.025 0.749 +80: Performance: 121.732 0.197 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190577,7 +190211,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190607,13 +190241,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 56 % of the run time was spent communicating energies, +80: NOTE: 40 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.056 0.028 199.2 +80: Time: 0.014 0.007 198.1 80: (ns/day) (hour/ns) -80: Performance: 51.894 0.462 +80: Performance: 209.099 0.115 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190629,7 +190263,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190659,13 +190293,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.028 199.0 +80: Time: 0.015 0.008 198.0 80: (ns/day) (hour/ns) -80: Performance: 51.541 0.466 +80: Performance: 192.386 0.125 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190682,7 +190316,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190712,13 +190346,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.064 0.032 199.3 +80: Time: 0.016 0.008 197.7 80: (ns/day) (hour/ns) -80: Performance: 45.658 0.526 +80: Performance: 180.454 0.133 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: @@ -190735,7 +190369,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190765,13 +190399,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 31 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.125 0.062 199.6 +80: Time: 0.015 0.008 198.4 80: (ns/day) (hour/ns) -80: Performance: 23.511 1.021 +80: Performance: 194.102 0.124 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file 80: @@ -190788,7 +190422,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190818,16 +190452,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 55 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.085 0.043 199.0 +80: Time: 0.013 0.007 198.2 80: (ns/day) (hour/ns) -80: Performance: 34.394 0.698 +80: Performance: 220.462 0.109 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (721 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (92 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -190842,7 +190476,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190872,13 +190506,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 44 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.037 0.034 111.0 +80: Time: 0.017 0.008 198.2 80: (ns/day) (hour/ns) -80: Performance: 43.613 0.550 +80: Performance: 176.370 0.136 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -190892,7 +190526,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190922,13 +190556,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 57 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.061 0.031 198.8 +80: Time: 0.014 0.007 197.9 80: (ns/day) (hour/ns) -80: Performance: 47.662 0.504 +80: Performance: 209.007 0.115 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -190944,7 +190578,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -190974,13 +190608,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 45 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.055 0.028 198.9 +80: Time: 0.012 0.006 195.3 80: (ns/day) (hour/ns) -80: Performance: 53.280 0.450 +80: Performance: 242.233 0.099 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -190997,7 +190631,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -191027,13 +190661,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.079 0.040 199.4 +80: Time: 0.015 0.008 198.1 80: (ns/day) (hour/ns) -80: Performance: 37.142 0.646 +80: Performance: 188.104 0.128 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: @@ -191050,7 +190684,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -191080,13 +190714,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.108 0.054 199.2 +80: Time: 0.016 0.008 198.3 80: (ns/day) (hour/ns) -80: Performance: 26.983 0.889 +80: Performance: 184.088 0.130 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file 80: @@ -191103,7 +190737,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -191133,16 +190767,16 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 61 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.081 0.058 138.5 +80: Time: 0.015 0.008 198.2 80: (ns/day) (hour/ns) -80: Performance: 25.141 0.955 +80: Performance: 190.245 0.126 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (777 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (82 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -191162,7 +190796,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191194,18 +190828,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.5%. -80: The balanceable part of the MD step is 4%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.0%. -80: +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 56%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: -80: NOTE: 41 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.152 0.076 199.4 +80: Time: 0.022 0.011 198.2 80: (ns/day) (hour/ns) -80: Performance: 19.282 1.245 +80: Performance: 131.255 0.183 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191224,7 +190855,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191256,18 +190887,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.7%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. -80: +80: Average load imbalance: 0.6%. +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.3%. 80: -80: NOTE: 9 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.087 0.044 197.9 +80: Time: 0.019 0.010 197.0 80: (ns/day) (hour/ns) -80: Performance: 33.401 0.719 +80: Performance: 149.845 0.160 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191296,7 +190924,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191329,14 +190957,14 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 1.2%. -80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. 80: Part of the total run time spent waiting due to load imbalance: 0.6%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.070 0.035 197.7 +80: Time: 0.038 0.019 198.1 80: (ns/day) (hour/ns) -80: Performance: 41.389 0.580 +80: Performance: 76.865 0.312 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191366,7 +190994,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191397,19 +191025,22 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. -80: +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 12.0%. +80: The balanceable part of the MD step is 43%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 5.1%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: -80: NOTE: 9 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options +80: NOTE: 5.1 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.119 0.060 198.6 +80: Time: 0.030 0.015 198.2 80: (ns/day) (hour/ns) -80: Performance: 24.474 0.981 +80: Performance: 96.090 0.250 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: @@ -191439,7 +191070,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191471,18 +191102,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 4.7%. -80: The balanceable part of the MD step is 40%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.9%. -80: +80: Average load imbalance: 3.4%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.6%. 80: -80: NOTE: 11 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.103 0.052 198.0 +80: Time: 0.023 0.012 198.0 80: (ns/day) (hour/ns) -80: Performance: 28.282 0.849 +80: Performance: 125.553 0.191 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file 80: @@ -191512,7 +191140,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191544,21 +191172,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.2%. -80: The balanceable part of the MD step is 42%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.9%. -80: +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: -80: NOTE: 13 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.112 0.056 198.1 +80: Time: 0.024 0.012 197.7 80: (ns/day) (hour/ns) -80: Performance: 26.003 0.923 +80: Performance: 121.386 0.198 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (665 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (119 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -191586,7 +191211,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191618,19 +191243,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.3%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.2%. -80: +80: Average load imbalance: 1.1%. +80: The balanceable part of the MD step is 57%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: -80: NOTE: 28 % of the run time was spent in domain decomposition, -80: 0 % of the run time was spent in pair search, -80: you might want to increase nstlist (this has no effect on accuracy) 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.118 0.059 198.5 +80: Time: 0.024 0.012 198.0 80: (ns/day) (hour/ns) -80: Performance: 24.737 0.970 +80: Performance: 121.008 0.198 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -191657,7 +191278,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191688,17 +191309,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 6.3%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 3.6%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.8%. +80: The balanceable part of the MD step is 55%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.0%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.073 0.037 198.6 +80: Time: 0.023 0.011 198.0 80: (ns/day) (hour/ns) -80: Performance: 39.856 0.602 +80: Performance: 128.256 0.187 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -191727,7 +191347,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191758,17 +191378,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.1%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.5%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.072 0.036 197.3 +80: Time: 0.017 0.009 197.5 80: (ns/day) (hour/ns) -80: Performance: 40.511 0.592 +80: Performance: 167.087 0.144 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -191798,7 +191417,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191829,17 +191448,16 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 3.9%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.0%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.0%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.5%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.102 0.051 198.8 +80: Time: 0.021 0.011 196.6 80: (ns/day) (hour/ns) -80: Performance: 28.744 0.835 +80: Performance: 138.735 0.173 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: @@ -191869,7 +191487,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191901,18 +191519,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 3.3%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.6%. -80: +80: Average load imbalance: 0.2%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.1%. 80: -80: NOTE: 5 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.040 198.3 +80: Time: 0.021 0.011 197.5 80: (ns/day) (hour/ns) -80: Performance: 36.545 0.657 +80: Performance: 136.391 0.176 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file 80: @@ -191942,7 +191557,7 @@ 80: There were 3 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -191974,18 +191589,18 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.6%. -80: The balanceable part of the MD step is 45%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: Average load imbalance: 2.8%. +80: The balanceable part of the MD step is 51%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.089 0.045 199.2 +80: Time: 0.023 0.012 197.2 80: (ns/day) (hour/ns) -80: Performance: 32.831 0.731 +80: Performance: 123.900 0.194 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (579 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (99 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -192005,7 +191620,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -192038,17 +191653,14 @@ 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. 80: Average load imbalance: 2.3%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. -80: +80: The balanceable part of the MD step is 59%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.3%. 80: -80: NOTE: 8 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.904 0.452 199.9 +80: Time: 0.023 0.011 198.1 80: (ns/day) (hour/ns) -80: Performance: 3.246 7.394 +80: Performance: 129.341 0.186 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192067,7 +191679,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -192099,15 +191711,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.5%. -80: The balanceable part of the MD step is 56%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. +80: Average load imbalance: 0.9%. +80: The balanceable part of the MD step is 48%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.073 0.037 198.4 +80: Time: 0.016 0.008 197.5 80: (ns/day) (hour/ns) -80: Performance: 39.910 0.601 +80: Performance: 180.705 0.133 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192128,7 +191740,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -192160,15 +191772,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 0.8%. -80: The balanceable part of the MD step is 52%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.4%. +80: Average load imbalance: 1.3%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.7%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.066 0.033 198.4 +80: Time: 0.015 0.008 197.5 80: (ns/day) (hour/ns) -80: Performance: 44.187 0.543 +80: Performance: 187.170 0.128 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192190,7 +191802,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -192222,18 +191834,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.7%. -80: The balanceable part of the MD step is 51%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.4%. -80: +80: Average load imbalance: 2.5%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.2%. 80: -80: NOTE: 45 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.167 0.084 198.8 +80: Time: 0.021 0.011 197.5 80: (ns/day) (hour/ns) -80: Performance: 17.453 1.375 +80: Performance: 138.626 0.173 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: @@ -192255,7 +191864,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -192287,15 +191896,15 @@ 80: 80: Dynamic load balancing report: 80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.0%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.1%. +80: Average load imbalance: 0.9%. +80: The balanceable part of the MD step is 50%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.4%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.114 0.057 199.0 +80: Time: 0.017 0.009 197.8 80: (ns/day) (hour/ns) -80: Performance: 25.694 0.934 +80: Performance: 168.384 0.143 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file 80: @@ -192317,7 +191926,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI threads @@ -192348,20 +191957,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.8%. -80: The balanceable part of the MD step is 43%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.0%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 1.9%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 0.9%. 80: 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.088 0.045 196.5 +80: Time: 0.020 0.010 197.6 80: (ns/day) (hour/ns) -80: Performance: 32.843 0.731 +80: Performance: 146.487 0.164 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (1408 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (88 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -192376,7 +191984,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192407,9 +192015,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.096 0.048 199.1 +80: Time: 0.026 0.013 197.7 80: (ns/day) (hour/ns) -80: Performance: 30.604 0.784 +80: Performance: 110.832 0.217 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192423,7 +192031,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192454,9 +192062,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.087 0.044 198.9 +80: Time: 0.023 0.011 197.3 80: (ns/day) (hour/ns) -80: Performance: 33.515 0.716 +80: Performance: 128.035 0.187 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192480,7 +192088,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192511,9 +192119,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.063 0.032 198.0 +80: Time: 0.018 0.009 196.6 80: (ns/day) (hour/ns) -80: Performance: 46.327 0.518 +80: Performance: 158.240 0.152 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192538,7 +192146,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192569,9 +192177,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.075 0.038 196.9 +80: Time: 0.021 0.011 196.8 80: (ns/day) (hour/ns) -80: Performance: 38.777 0.619 +80: Performance: 134.699 0.178 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: @@ -192596,7 +192204,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192627,9 +192235,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.111 0.056 198.5 +80: Time: 0.023 0.012 197.2 80: (ns/day) (hour/ns) -80: Performance: 26.345 0.911 +80: Performance: 123.554 0.194 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file 80: @@ -192654,7 +192262,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192685,12 +192293,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.067 0.034 198.2 +80: Time: 0.019 0.009 196.6 80: (ns/day) (hour/ns) -80: Performance: 43.178 0.556 +80: Performance: 155.009 0.155 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (716 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (107 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -192713,7 +192321,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192744,9 +192352,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.076 0.038 198.2 +80: Time: 0.022 0.011 197.5 80: (ns/day) (hour/ns) -80: Performance: 38.403 0.625 +80: Performance: 131.813 0.182 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -192768,7 +192376,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192799,9 +192407,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.129 0.065 199.0 +80: Time: 0.016 0.008 196.2 80: (ns/day) (hour/ns) -80: Performance: 22.637 1.060 +80: Performance: 183.209 0.131 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -192825,7 +192433,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192855,13 +192463,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 8 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.112 0.057 197.3 +80: Time: 0.017 0.009 196.2 80: (ns/day) (hour/ns) -80: Performance: 25.803 0.930 +80: Performance: 166.188 0.144 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -192886,7 +192491,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192916,13 +192521,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 11 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.117 0.059 197.6 +80: Time: 0.018 0.009 196.5 80: (ns/day) (hour/ns) -80: Performance: 24.763 0.969 +80: Performance: 157.540 0.152 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: @@ -192947,7 +192549,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -192977,13 +192579,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 10 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.126 0.064 198.6 +80: Time: 0.025 0.013 197.5 80: (ns/day) (hour/ns) -80: Performance: 23.095 1.039 +80: Performance: 114.198 0.210 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file 80: @@ -193008,7 +192607,7 @@ 80: There were 2 NOTEs 80: 80: There was 1 WARNING -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193039,12 +192638,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.095 0.048 198.2 +80: Time: 0.070 0.035 199.1 80: (ns/day) (hour/ns) -80: Performance: 30.549 0.786 +80: Performance: 41.802 0.574 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (883 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (127 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -193059,7 +192658,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193090,9 +192689,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.160 0.080 199.2 +80: Time: 0.057 0.028 199.3 80: (ns/day) (hour/ns) -80: Performance: 18.315 1.310 +80: Performance: 51.710 0.464 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193106,7 +192705,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193137,9 +192736,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.085 0.043 197.6 +80: Time: 0.062 0.031 199.3 80: (ns/day) (hour/ns) -80: Performance: 34.123 0.703 +80: Performance: 47.493 0.505 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193155,7 +192754,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193186,9 +192785,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.040 198.7 +80: Time: 0.066 0.033 198.9 80: (ns/day) (hour/ns) -80: Performance: 36.500 0.658 +80: Performance: 44.006 0.545 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193205,7 +192804,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193236,9 +192835,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.088 0.045 198.6 +80: Time: 0.020 0.010 196.8 80: (ns/day) (hour/ns) -80: Performance: 32.980 0.728 +80: Performance: 142.686 0.168 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: @@ -193255,7 +192854,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193285,13 +192884,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 8 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.118 0.059 197.8 +80: Time: 0.020 0.010 197.5 80: (ns/day) (hour/ns) -80: Performance: 24.717 0.971 +80: Performance: 141.889 0.169 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file 80: @@ -193308,7 +192904,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193339,12 +192935,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.097 0.049 198.9 +80: Time: 0.019 0.010 198.0 80: (ns/day) (hour/ns) -80: Performance: 30.236 0.794 +80: Performance: 154.370 0.155 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (688 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (156 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -193359,7 +192955,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193390,9 +192986,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.102 0.051 198.7 +80: Time: 0.021 0.011 198.2 80: (ns/day) (hour/ns) -80: Performance: 28.738 0.835 +80: Performance: 137.042 0.175 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193406,7 +193002,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193437,9 +193033,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.115 0.058 198.4 +80: Time: 0.016 0.008 197.6 80: (ns/day) (hour/ns) -80: Performance: 25.443 0.943 +80: Performance: 181.016 0.133 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193463,7 +193059,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193493,12 +193089,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.057 0.029 198.3 +80: Time: 0.020 0.010 197.9 80: (ns/day) (hour/ns) -80: Performance: 50.913 0.471 +80: Performance: 143.196 0.168 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193523,7 +193117,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193554,9 +193148,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.104 0.052 199.2 +80: Time: 0.020 0.010 197.4 80: (ns/day) (hour/ns) -80: Performance: 28.005 0.857 +80: Performance: 143.145 0.168 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: @@ -193581,7 +193175,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193612,9 +193206,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.095 0.048 198.4 +80: Time: 0.017 0.009 197.6 80: (ns/day) (hour/ns) -80: Performance: 30.600 0.784 +80: Performance: 166.545 0.144 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file 80: @@ -193639,7 +193233,7 @@ 80: 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193670,12 +193264,12 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.088 0.044 199.0 +80: Time: 0.018 0.009 197.6 80: (ns/day) (hour/ns) -80: Performance: 33.077 0.726 +80: Performance: 160.899 0.149 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (748 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (86 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -193696,7 +193290,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193726,13 +193320,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 24 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.149 0.075 199.2 +80: Time: 0.020 0.010 197.6 80: (ns/day) (hour/ns) -80: Performance: 19.591 1.225 +80: Performance: 142.753 0.168 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -193752,7 +193343,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 3 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193783,9 +193374,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.080 0.041 198.7 +80: Time: 0.018 0.009 196.9 80: (ns/day) (hour/ns) -80: Performance: 36.249 0.662 +80: Performance: 164.118 0.146 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -193815,7 +193406,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193846,9 +193437,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.119 0.060 197.9 +80: Time: 0.016 0.008 197.0 80: (ns/day) (hour/ns) -80: Performance: 24.447 0.982 +80: Performance: 186.225 0.129 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -193879,7 +193470,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193909,13 +193500,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 26 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.183 0.092 199.1 +80: Time: 0.020 0.010 197.6 80: (ns/day) (hour/ns) -80: Performance: 15.953 1.504 +80: Performance: 146.298 0.164 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: @@ -193946,7 +193534,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -193976,13 +193564,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 30 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.212 0.107 198.8 +80: Time: 0.037 0.018 198.6 80: (ns/day) (hour/ns) -80: Performance: 13.750 1.745 +80: Performance: 79.594 0.302 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file 80: @@ -194013,7 +193598,7 @@ 80: 80: 80: There were 4 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -194043,16 +193628,13 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 41 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.231 0.116 199.2 +80: Time: 0.023 0.012 198.1 80: (ns/day) (hour/ns) -80: Performance: 12.690 1.891 +80: Performance: 123.886 0.194 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (894 ms) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (97 ms) 80: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -194067,7 +193649,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -194097,13 +193679,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 6 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.087 0.044 198.7 +80: Time: 0.027 0.014 198.3 80: (ns/day) (hour/ns) -80: Performance: 33.476 0.717 +80: Performance: 107.241 0.224 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194117,7 +193696,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -194147,13 +193726,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 51 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.128 0.064 199.4 +80: Time: 0.020 0.010 197.9 80: (ns/day) (hour/ns) -80: Performance: 22.869 1.049 +80: Performance: 142.267 0.169 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194169,7 +193745,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -194200,9 +193776,9 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.096 0.048 198.8 +80: Time: 0.018 0.009 197.9 80: (ns/day) (hour/ns) -80: Performance: 30.355 0.791 +80: Performance: 159.469 0.150 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194219,7 +193795,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -194249,12 +193825,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.161 0.081 199.2 +80: Time: 0.019 0.010 197.8 80: (ns/day) (hour/ns) -80: Performance: 18.157 1.322 +80: Performance: 152.770 0.157 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: @@ -194271,7 +193845,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -194301,13 +193875,10 @@ 80: 80: Writing final coordinates. 80: -80: NOTE: 47 % of the run time was spent communicating energies, -80: you might want to increase some nst* mdp options -80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.223 0.112 198.9 +80: Time: 0.030 0.015 198.7 80: (ns/day) (hour/ns) -80: Performance: 13.118 1.829 +80: Performance: 97.264 0.247 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file 80: @@ -194324,7 +193895,7 @@ 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: There were 2 NOTEs -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 80: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 80: @@ -194355,18 +193926,18 @@ 80: Writing final coordinates. 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.104 0.052 199.0 +80: Time: 0.020 0.010 198.3 80: (ns/day) (hour/ns) -80: Performance: 27.987 0.858 +80: Performance: 147.068 0.163 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as double precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as double precision energy file -80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (908 ms) -80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (31618 ms total) +80: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (97 ms) +80: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (4670 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 25 tests from 1 test suite ran. (31879 ms total) +80: [==========] 25 tests from 1 test suite ran. (4705 ms total) 80: [ PASSED ] 25 tests. -80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 31.94 sec +80/87 Test #80: MdrunCoordinationCouplingTests2Ranks ...... Passed 4.72 sec test 81 Start 81: MdrunCoordinationConstraintsTests1Rank @@ -194402,7 +193973,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194431,9 +194002,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.042 99.8 +81: Time: 0.008 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 35.373 0.678 +81: Performance: 194.340 0.123 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194459,7 +194030,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194488,9 +194059,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.035 0.035 99.7 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 41.438 0.579 +81: Performance: 294.258 0.082 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194526,7 +194097,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194555,9 +194126,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.019 0.019 99.5 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 78.105 0.307 +81: Performance: 255.998 0.094 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194594,7 +194165,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194622,12 +194193,10 @@ 81: 81: Writing final coordinates. 81: -81: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.8 +81: Time: 0.010 0.010 99.6 81: (ns/day) (hour/ns) -81: Performance: 37.529 0.639 +81: Performance: 140.965 0.170 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: @@ -194664,7 +194233,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194693,9 +194262,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.030 99.7 +81: Time: 0.016 0.016 99.8 81: (ns/day) (hour/ns) -81: Performance: 49.776 0.482 +81: Performance: 90.402 0.265 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 81: @@ -194732,7 +194301,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194761,12 +194330,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.041 99.8 +81: Time: 0.069 0.069 99.9 81: (ns/day) (hour/ns) -81: Performance: 36.211 0.663 +81: Performance: 21.343 1.124 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (8959 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1550 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -194793,7 +194362,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194822,9 +194391,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.8 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 35.612 0.674 +81: Performance: 217.666 0.110 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -194850,7 +194419,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194879,9 +194448,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.326 0.327 100.0 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 4.498 5.336 +81: Performance: 277.554 0.086 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -194909,7 +194478,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194938,9 +194507,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.050 0.050 99.7 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 29.172 0.823 +81: Performance: 294.582 0.081 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -194969,7 +194538,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -194998,9 +194567,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.1 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 84.256 0.285 +81: Performance: 218.965 0.110 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: @@ -195029,7 +194598,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -195058,9 +194627,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.5 +81: Time: 0.009 0.009 99.4 81: (ns/day) (hour/ns) -81: Performance: 61.156 0.392 +81: Performance: 155.261 0.155 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 81: @@ -195089,7 +194658,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -195118,12 +194687,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.9 +81: Time: 0.010 0.010 99.6 81: (ns/day) (hour/ns) -81: Performance: 37.647 0.637 +81: Performance: 144.269 0.166 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (11360 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1440 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -195150,7 +194719,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -195179,9 +194748,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.096 0.096 99.9 +81: Time: 0.012 0.012 99.6 81: (ns/day) (hour/ns) -81: Performance: 15.330 1.566 +81: Performance: 117.634 0.204 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195207,7 +194776,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -195236,9 +194805,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.3 +81: Time: 0.008 0.008 99.1 81: (ns/day) (hour/ns) -81: Performance: 59.345 0.404 +81: Performance: 191.460 0.125 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195266,7 +194835,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -195295,9 +194864,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.7 +81: Time: 0.006 0.006 99.3 81: (ns/day) (hour/ns) -81: Performance: 58.689 0.409 +81: Performance: 256.563 0.094 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195326,7 +194895,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -195355,9 +194924,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.169 0.169 99.9 +81: Time: 0.007 0.007 99.3 81: (ns/day) (hour/ns) -81: Performance: 8.710 2.755 +81: Performance: 213.947 0.112 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: @@ -195386,7 +194955,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -195415,9 +194984,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.047 0.047 99.8 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 30.926 0.776 +81: Performance: 203.112 0.118 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 81: @@ -195446,7 +195015,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -195475,12 +195044,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.4 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 91.147 0.263 +81: Performance: 231.828 0.104 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (10563 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1451 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -195502,7 +195071,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195532,9 +195101,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.8 +81: Time: 0.011 0.011 99.5 81: (ns/day) (hour/ns) -81: Performance: 44.809 0.536 +81: Performance: 132.261 0.181 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195555,7 +195124,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195585,9 +195154,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.017 99.5 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 88.873 0.270 +81: Performance: 276.272 0.087 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195618,7 +195187,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195648,9 +195217,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.009 98.9 +81: Time: 0.005 0.005 99.2 81: (ns/day) (hour/ns) -81: Performance: 171.547 0.140 +81: Performance: 320.614 0.075 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -195682,7 +195251,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195712,9 +195281,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.8 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 36.988 0.649 +81: Performance: 208.065 0.115 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: @@ -195746,7 +195315,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195776,9 +195345,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.7 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 41.247 0.582 +81: Performance: 141.350 0.170 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 81: @@ -195810,7 +195379,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195840,12 +195409,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.034 0.034 99.6 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 43.000 0.558 +81: Performance: 212.926 0.113 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (6986 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1424 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -195867,7 +195436,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195897,9 +195466,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.7 +81: Time: 0.007 0.007 99.2 81: (ns/day) (hour/ns) -81: Performance: 36.821 0.652 +81: Performance: 206.005 0.117 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -195920,7 +195489,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -195950,9 +195519,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.5 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 67.057 0.358 +81: Performance: 274.475 0.087 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -195975,7 +195544,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196005,9 +195574,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.024 99.6 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 62.362 0.385 +81: Performance: 268.892 0.089 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196031,7 +195600,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196061,9 +195630,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.035 0.035 99.8 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 42.022 0.571 +81: Performance: 210.259 0.114 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: @@ -196087,7 +195656,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196117,9 +195686,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.5 +81: Time: 0.007 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 44.203 0.543 +81: Performance: 195.128 0.123 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 81: @@ -196143,7 +195712,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196173,12 +195742,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.038 0.038 99.8 +81: Time: 0.007 0.007 99.2 81: (ns/day) (hour/ns) -81: Performance: 38.450 0.624 +81: Performance: 212.603 0.113 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (7372 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1419 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -196200,7 +195769,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196230,9 +195799,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.7 +81: Time: 0.008 0.008 99.3 81: (ns/day) (hour/ns) -81: Performance: 37.630 0.638 +81: Performance: 174.176 0.138 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196253,7 +195822,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196283,9 +195852,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.6 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 71.865 0.334 +81: Performance: 218.989 0.110 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196308,7 +195877,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196338,9 +195907,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 98.8 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 73.974 0.324 +81: Performance: 219.723 0.109 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196364,7 +195933,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196394,9 +195963,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.7 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 50.672 0.474 +81: Performance: 211.864 0.113 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: @@ -196420,7 +195989,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196450,9 +196019,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.7 +81: Time: 0.008 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 45.720 0.525 +81: Performance: 177.401 0.135 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 81: @@ -196476,7 +196045,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196506,12 +196075,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.7 +81: Time: 0.008 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 50.100 0.479 +81: Performance: 190.060 0.126 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (7951 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1419 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -196533,7 +196102,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196563,9 +196132,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.042 0.042 99.8 +81: Time: 0.012 0.012 99.6 81: (ns/day) (hour/ns) -81: Performance: 35.089 0.684 +81: Performance: 127.104 0.189 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196586,7 +196155,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196616,9 +196185,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.028 0.028 99.8 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 52.612 0.456 +81: Performance: 275.555 0.087 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -196649,7 +196218,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196679,9 +196248,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.010 0.010 99.2 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 144.737 0.166 +81: Performance: 273.938 0.088 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -196713,7 +196282,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196743,9 +196312,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.046 0.046 99.8 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 31.906 0.752 +81: Performance: 213.962 0.112 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: @@ -196777,7 +196346,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196807,9 +196376,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.8 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 35.819 0.670 +81: Performance: 231.071 0.104 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 81: @@ -196841,7 +196410,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196871,12 +196440,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.040 99.8 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 37.145 0.646 +81: Performance: 220.525 0.109 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (9860 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1422 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -196898,7 +196467,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196928,9 +196497,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.050 0.050 99.8 +81: Time: 0.007 0.007 99.3 81: (ns/day) (hour/ns) -81: Performance: 29.172 0.823 +81: Performance: 218.445 0.110 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -196951,7 +196520,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -196981,9 +196550,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.042 0.042 99.8 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 34.839 0.689 +81: Performance: 290.745 0.083 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197006,7 +196575,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197036,9 +196605,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.981 0.983 99.8 +81: Time: 0.008 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 1.494 16.068 +81: Performance: 176.037 0.136 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197062,7 +196631,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197092,9 +196661,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.7 +81: Time: 0.015 0.015 99.5 81: (ns/day) (hour/ns) -81: Performance: 36.112 0.665 +81: Performance: 100.133 0.240 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: @@ -197118,7 +196687,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197148,9 +196717,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.013 0.013 98.6 +81: Time: 0.021 0.021 99.7 81: (ns/day) (hour/ns) -81: Performance: 109.991 0.218 +81: Performance: 68.339 0.351 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 81: @@ -197174,7 +196743,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197204,12 +196773,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.7 +81: Time: 0.020 0.020 99.6 81: (ns/day) (hour/ns) -81: Performance: 49.894 0.481 +81: Performance: 72.341 0.332 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (11401 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1665 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -197231,7 +196800,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197261,9 +196830,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.037 0.037 99.8 +81: Time: 0.024 0.024 99.7 81: (ns/day) (hour/ns) -81: Performance: 39.767 0.604 +81: Performance: 61.704 0.389 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197284,7 +196853,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197314,9 +196883,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.5 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 71.148 0.337 +81: Performance: 217.820 0.110 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197339,7 +196908,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197369,9 +196938,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.019 98.2 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 78.026 0.308 +81: Performance: 274.928 0.087 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197395,7 +196964,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197425,9 +196994,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.8 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 44.745 0.536 +81: Performance: 200.039 0.120 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: @@ -197451,7 +197020,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197481,9 +197050,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.043 99.2 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 33.939 0.707 +81: Performance: 227.580 0.105 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 81: @@ -197507,7 +197076,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -197537,12 +197106,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.031 0.031 99.8 +81: Time: 0.026 0.026 99.6 81: (ns/day) (hour/ns) -81: Performance: 47.437 0.506 +81: Performance: 56.359 0.426 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (7306 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1642 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -197569,7 +197138,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197598,9 +197167,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.037 0.038 99.6 +81: Time: 0.020 0.020 99.7 81: (ns/day) (hour/ns) -81: Performance: 39.127 0.613 +81: Performance: 74.899 0.320 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -197626,7 +197195,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197655,9 +197224,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.8 +81: Time: 0.010 0.010 99.6 81: (ns/day) (hour/ns) -81: Performance: 36.783 0.652 +81: Performance: 143.057 0.168 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -197693,7 +197262,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197722,9 +197291,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.7 +81: Time: 0.010 0.010 99.5 81: (ns/day) (hour/ns) -81: Performance: 54.467 0.441 +81: Performance: 144.104 0.167 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -197761,7 +197330,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197789,12 +197358,10 @@ 81: 81: Writing final coordinates. 81: -81: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -81: 81: Core t (s) Wall t (s) (%) -81: Time: 1.130 1.131 100.0 +81: Time: 0.029 0.029 99.8 81: (ns/day) (hour/ns) -81: Performance: 1.299 18.473 +81: Performance: 51.144 0.469 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: @@ -197831,7 +197398,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197860,9 +197427,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.047 0.047 99.8 +81: Time: 0.060 0.060 99.9 81: (ns/day) (hour/ns) -81: Performance: 31.298 0.767 +81: Performance: 24.566 0.977 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 81: @@ -197899,7 +197466,7 @@ 81: 81: 81: There were 5 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197928,12 +197495,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.7 +81: Time: 0.023 0.023 99.7 81: (ns/day) (hour/ns) -81: Performance: 37.493 0.640 +81: Performance: 65.043 0.369 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (10589 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (2689 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -197960,7 +197527,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -197989,9 +197556,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.038 0.038 99.8 +81: Time: 0.045 0.045 99.9 81: (ns/day) (hour/ns) -81: Performance: 38.555 0.622 +81: Performance: 32.857 0.730 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198017,7 +197584,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -198046,9 +197613,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.037 0.037 99.8 +81: Time: 0.044 0.044 99.9 81: (ns/day) (hour/ns) -81: Performance: 40.032 0.600 +81: Performance: 33.219 0.722 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198076,7 +197643,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -198105,9 +197672,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.8 +81: Time: 0.011 0.011 99.6 81: (ns/day) (hour/ns) -81: Performance: 44.503 0.539 +81: Performance: 130.292 0.184 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198136,7 +197703,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -198165,9 +197732,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.473 0.473 100.0 +81: Time: 0.017 0.017 99.7 81: (ns/day) (hour/ns) -81: Performance: 3.102 7.736 +81: Performance: 86.576 0.277 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: @@ -198196,7 +197763,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -198225,9 +197792,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.959 0.959 100.0 +81: Time: 0.024 0.024 99.8 81: (ns/day) (hour/ns) -81: Performance: 1.531 15.674 +81: Performance: 61.658 0.389 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 81: @@ -198256,7 +197823,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI thread @@ -198285,12 +197852,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.8 +81: Time: 0.011 0.011 99.5 81: (ns/day) (hour/ns) -81: Performance: 36.456 0.658 +81: Performance: 131.160 0.183 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (10046 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (2331 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -198312,7 +197879,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198342,9 +197909,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.043 99.7 +81: Time: 0.013 0.013 99.5 81: (ns/day) (hour/ns) -81: Performance: 34.417 0.697 +81: Performance: 111.962 0.214 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198365,7 +197932,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198395,9 +197962,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.068 0.068 100.0 +81: Time: 0.009 0.009 99.3 81: (ns/day) (hour/ns) -81: Performance: 21.477 1.117 +81: Performance: 161.458 0.149 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198428,7 +197995,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198458,9 +198025,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.034 0.034 99.6 +81: Time: 0.023 0.023 99.5 81: (ns/day) (hour/ns) -81: Performance: 43.332 0.554 +81: Performance: 64.922 0.370 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198492,7 +198059,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198522,9 +198089,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.043 99.9 +81: Time: 2.923 2.923 100.0 81: (ns/day) (hour/ns) -81: Performance: 34.410 0.697 +81: Performance: 0.502 47.763 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: @@ -198556,7 +198123,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198586,9 +198153,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.055 0.055 99.8 +81: Time: 0.156 0.156 100.0 81: (ns/day) (hour/ns) -81: Performance: 26.719 0.898 +81: Performance: 9.441 2.542 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 81: @@ -198620,7 +198187,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198650,12 +198217,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.065 0.065 99.8 +81: Time: 0.010 0.010 99.8 81: (ns/day) (hour/ns) -81: Performance: 22.508 1.066 +81: Performance: 140.332 0.171 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (10835 ms) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (5122 ms) 81: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -198677,7 +198244,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198707,9 +198274,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.034 0.034 99.7 +81: Time: 0.011 0.011 99.8 81: (ns/day) (hour/ns) -81: Performance: 42.676 0.562 +81: Performance: 130.932 0.183 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -198730,7 +198297,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198760,9 +198327,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.019 0.019 99.3 +81: Time: 0.007 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 77.586 0.309 +81: Performance: 216.533 0.111 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -198785,7 +198352,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198815,9 +198382,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.3 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 90.376 0.266 +81: Performance: 175.566 0.137 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -198841,7 +198408,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198871,9 +198438,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.044 0.045 99.8 +81: Time: 0.008 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 32.977 0.728 +81: Performance: 172.783 0.139 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: @@ -198897,7 +198464,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198927,9 +198494,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.7 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 35.466 0.677 +81: Performance: 183.663 0.131 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 81: @@ -198953,7 +198520,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 81: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 81: @@ -198983,18 +198550,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.049 0.049 99.8 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 29.951 0.801 +81: Performance: 153.999 0.156 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (10627 ms) -81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (123871 ms total) +81: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1399 ms) +81: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (24980 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 13 tests from 1 test suite ran. (124111 ms total) +81: [==========] 13 tests from 1 test suite ran. (25055 ms total) 81: [ PASSED ] 13 tests. -81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 124.20 sec +81/87 Test #81: MdrunCoordinationConstraintsTests1Rank .... Passed 25.07 sec test 82 Start 82: MdrunCoordinationConstraintsTests2Ranks @@ -199030,7 +198597,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199064,18 +198631,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.2%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. +82: Average load imbalance: 2.4%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: -82: NOTE: 43 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.091 0.046 199.5 +82: Time: 0.014 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 32.139 0.747 +82: Performance: 214.147 0.112 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199101,7 +198668,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199135,18 +198702,18 @@ 82: 82: Dynamic load balancing report: 82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 5.3%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.4%. +82: Average load imbalance: 4.0%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.1%. 82: 82: -82: NOTE: 66 % of the run time was spent communicating energies, +82: NOTE: 43 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.098 0.070 139.6 +82: Time: 0.010 0.005 198.2 82: (ns/day) (hour/ns) -82: Performance: 20.881 1.149 +82: Performance: 303.957 0.079 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199182,7 +198749,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199215,19 +198782,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 6.1%. -82: The balanceable part of the MD step is 35%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.1%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 67 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.085 0.043 198.9 +82: Time: 0.009 0.005 198.0 82: (ns/day) (hour/ns) -82: Performance: 34.472 0.696 +82: Performance: 325.897 0.074 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199264,7 +198831,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199297,19 +198864,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 5.8%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 4.7%. 82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.3%. +82: Part of the total run time spent waiting due to load imbalance: 1.9%. 82: 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.089 0.044 199.5 +82: Time: 0.013 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 33.023 0.727 +82: Performance: 220.301 0.109 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -199346,7 +198913,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199380,18 +198947,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 36%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 3.3%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.3%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.088 0.044 199.5 +82: Time: 0.013 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 33.323 0.720 +82: Performance: 222.216 0.108 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file 82: @@ -199428,7 +198995,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199463,20 +199030,20 @@ 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. 82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 35%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 60 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.089 0.055 162.2 +82: Time: 0.020 0.010 199.0 82: (ns/day) (hour/ns) -82: Performance: 26.865 0.893 +82: Performance: 148.348 0.162 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (12600 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1507 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -199503,7 +199070,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199537,18 +199104,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.6%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 0.1%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.0%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.057 0.028 199.2 +82: Time: 0.013 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 51.565 0.465 +82: Performance: 217.431 0.110 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -199574,7 +199141,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199607,19 +199174,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 4.6%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.2%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.050 0.025 199.2 +82: Time: 0.010 0.005 198.1 82: (ns/day) (hour/ns) -82: Performance: 57.985 0.414 +82: Performance: 280.889 0.085 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -199647,7 +199214,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199681,18 +199248,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.8%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. +82: Average load imbalance: 3.9%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.7%. 82: 82: -82: NOTE: 66 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.092 0.074 123.2 +82: Time: 0.009 0.004 197.9 82: (ns/day) (hour/ns) -82: Performance: 19.730 1.216 +82: Performance: 326.579 0.073 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -199721,7 +199288,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199755,22 +199322,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.3%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. -82: +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: -82: NOTE: 14 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 37 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.483 1.265 196.2 +82: Time: 0.013 0.006 198.1 82: (ns/day) (hour/ns) -82: Performance: 1.161 20.676 +82: Performance: 231.776 0.104 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: @@ -199799,7 +199362,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199832,23 +199395,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 8.6%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.9%. -82: +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.2%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: -82: NOTE: 20 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 41 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.087 0.044 199.2 +82: Time: 0.018 0.009 198.9 82: (ns/day) (hour/ns) -82: Performance: 33.548 0.715 +82: Performance: 161.407 0.149 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file 82: @@ -199877,7 +199436,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199910,26 +199469,22 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 1%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. -82: +82: DLB got disabled because it was unsuitable to use. +82: Average load imbalance: 8.0%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 3.4%. 82: -82: NOTE: 16 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.392 0.226 173.3 +82: Time: 0.015 0.008 198.7 82: (ns/day) (hour/ns) -82: Performance: 6.491 3.698 +82: Performance: 191.585 0.125 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (13212 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1491 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -199956,7 +199511,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -199990,18 +199545,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.093 0.046 199.3 +82: Time: 0.013 0.007 198.4 82: (ns/day) (hour/ns) -82: Performance: 31.597 0.760 +82: Performance: 220.699 0.109 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200027,7 +199582,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -200060,19 +199615,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 5.5%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 3.0%. 82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.7%. +82: Part of the total run time spent waiting due to load imbalance: 1.5%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 42 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 199.2 +82: Time: 0.008 0.004 197.6 82: (ns/day) (hour/ns) -82: Performance: 49.435 0.485 +82: Performance: 364.403 0.066 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200100,7 +199655,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -200133,19 +199688,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 6.0%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.5%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 3.7%. +82: The balanceable part of the MD step is 44%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.051 0.026 198.7 +82: Time: 0.010 0.005 198.1 82: (ns/day) (hour/ns) -82: Performance: 57.553 0.417 +82: Performance: 297.434 0.081 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200174,7 +199729,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -200208,18 +199763,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 5.5%. -82: The balanceable part of the MD step is 29%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.6%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 42%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.071 0.036 199.2 +82: Time: 0.012 0.006 198.4 82: (ns/day) (hour/ns) -82: Performance: 41.176 0.583 +82: Performance: 235.254 0.102 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: @@ -200248,7 +199803,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -200282,18 +199837,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.7%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.9%. +82: Average load imbalance: 4.1%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: 82: -82: NOTE: 53 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.087 0.043 199.4 +82: Time: 0.018 0.009 198.9 82: (ns/day) (hour/ns) -82: Performance: 33.809 0.710 +82: Performance: 161.047 0.149 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file 82: @@ -200322,7 +199877,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -200356,21 +199911,21 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 5.0%. -82: The balanceable part of the MD step is 28%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. +82: Average load imbalance: 3.6%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: 82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.050 0.025 198.8 +82: Time: 0.018 0.009 198.9 82: (ns/day) (hour/ns) -82: Performance: 58.587 0.410 +82: Performance: 161.846 0.148 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (12349 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1488 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -200392,7 +199947,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200424,13 +199979,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 14 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.100 0.050 199.3 +82: Time: 0.016 0.008 198.6 82: (ns/day) (hour/ns) -82: Performance: 29.229 0.821 +82: Performance: 184.237 0.130 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200451,7 +200003,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200484,9 +200036,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.055 0.028 199.0 +82: Time: 0.009 0.005 197.7 82: (ns/day) (hour/ns) -82: Performance: 52.653 0.456 +82: Performance: 320.839 0.075 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200517,7 +200069,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200549,12 +200101,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.210 1.105 200.0 +82: Time: 0.011 0.005 196.8 82: (ns/day) (hour/ns) -82: Performance: 1.329 18.062 +82: Performance: 268.517 0.089 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200586,7 +200136,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200619,9 +200169,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.075 0.038 198.5 +82: Time: 0.013 0.006 198.3 82: (ns/day) (hour/ns) -82: Performance: 38.737 0.620 +82: Performance: 226.488 0.106 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: @@ -200653,7 +200203,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200685,12 +200235,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.093 0.047 198.6 +82: Time: 0.015 0.008 198.5 82: (ns/day) (hour/ns) -82: Performance: 31.250 0.768 +82: Performance: 193.483 0.124 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file 82: @@ -200722,7 +200270,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200755,12 +200303,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.092 0.046 199.3 +82: Time: 0.013 0.007 197.9 82: (ns/day) (hour/ns) -82: Performance: 31.658 0.758 +82: Performance: 220.968 0.109 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (11439 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1491 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -200782,7 +200330,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200815,9 +200363,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.064 0.032 199.1 +82: Time: 0.018 0.009 198.2 82: (ns/day) (hour/ns) -82: Performance: 45.451 0.528 +82: Performance: 159.737 0.150 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -200838,7 +200386,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200871,9 +200419,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.071 0.036 198.9 +82: Time: 0.010 0.005 197.8 82: (ns/day) (hour/ns) -82: Performance: 41.347 0.580 +82: Performance: 283.846 0.085 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -200896,7 +200444,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200929,9 +200477,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.085 0.043 198.5 +82: Time: 0.010 0.005 197.6 82: (ns/day) (hour/ns) -82: Performance: 34.381 0.698 +82: Performance: 301.428 0.080 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -200955,7 +200503,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -200988,9 +200536,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.121 0.061 199.4 +82: Time: 0.023 0.012 199.0 82: (ns/day) (hour/ns) -82: Performance: 24.235 0.990 +82: Performance: 127.415 0.188 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: @@ -201014,7 +200562,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201047,9 +200595,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.096 0.048 198.9 +82: Time: 0.018 0.009 198.8 82: (ns/day) (hour/ns) -82: Performance: 30.396 0.790 +82: Performance: 165.862 0.145 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file 82: @@ -201073,7 +200621,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201105,16 +200653,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 12 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.124 0.062 198.8 +82: Time: 0.021 0.011 198.9 82: (ns/day) (hour/ns) -82: Performance: 23.509 1.021 +82: Performance: 138.943 0.173 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (14010 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1509 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -201136,7 +200681,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201169,9 +200714,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.157 0.079 199.3 +82: Time: 0.019 0.010 198.8 82: (ns/day) (hour/ns) -82: Performance: 18.692 1.284 +82: Performance: 153.146 0.157 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201192,7 +200737,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201225,9 +200770,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.086 0.043 199.0 +82: Time: 0.017 0.009 198.7 82: (ns/day) (hour/ns) -82: Performance: 34.121 0.703 +82: Performance: 172.587 0.139 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201250,7 +200795,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201283,9 +200828,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.044 0.022 198.6 +82: Time: 0.012 0.006 197.7 82: (ns/day) (hour/ns) -82: Performance: 66.126 0.363 +82: Performance: 233.936 0.103 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201309,7 +200854,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201342,9 +200887,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.080 0.040 198.5 +82: Time: 0.013 0.006 198.3 82: (ns/day) (hour/ns) -82: Performance: 36.537 0.657 +82: Performance: 226.027 0.106 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: @@ -201368,7 +200913,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201400,13 +200945,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 36 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.133 0.092 144.3 +82: Time: 0.025 0.012 199.1 82: (ns/day) (hour/ns) -82: Performance: 15.883 1.511 +82: Performance: 118.275 0.203 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file 82: @@ -201430,7 +200972,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201462,16 +201004,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 100 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.206 1.103 200.0 +82: Time: 0.015 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 1.331 18.031 +82: Performance: 196.695 0.122 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (15527 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1543 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -201493,7 +201032,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201526,9 +201065,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.067 0.034 199.2 +82: Time: 0.015 0.008 198.7 82: (ns/day) (hour/ns) -82: Performance: 43.754 0.549 +82: Performance: 188.443 0.127 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201549,7 +201088,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201582,9 +201121,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.072 0.036 199.4 +82: Time: 0.014 0.007 198.7 82: (ns/day) (hour/ns) -82: Performance: 40.845 0.588 +82: Performance: 211.708 0.113 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201615,7 +201154,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201648,9 +201187,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.171 0.086 199.3 +82: Time: 0.031 0.016 199.4 82: (ns/day) (hour/ns) -82: Performance: 17.072 1.406 +82: Performance: 94.346 0.254 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -201682,7 +201221,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201715,9 +201254,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.286 0.143 199.7 +82: Time: 0.017 0.008 198.6 82: (ns/day) (hour/ns) -82: Performance: 10.255 2.340 +82: Performance: 172.902 0.139 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: @@ -201749,7 +201288,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201782,9 +201321,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.117 0.059 199.1 +82: Time: 0.027 0.013 199.2 82: (ns/day) (hour/ns) -82: Performance: 25.007 0.960 +82: Performance: 109.258 0.220 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file 82: @@ -201816,7 +201355,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201849,12 +201388,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.099 0.050 199.5 +82: Time: 0.016 0.008 198.7 82: (ns/day) (hour/ns) -82: Performance: 29.545 0.812 +82: Performance: 178.744 0.134 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (12094 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1569 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -201876,7 +201415,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201909,9 +201448,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.095 0.048 199.5 +82: Time: 0.023 0.012 199.0 82: (ns/day) (hour/ns) -82: Performance: 30.906 0.777 +82: Performance: 127.612 0.188 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -201932,7 +201471,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -201965,9 +201504,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.156 0.078 199.4 +82: Time: 0.013 0.006 198.1 82: (ns/day) (hour/ns) -82: Performance: 18.765 1.279 +82: Performance: 226.447 0.106 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -201990,7 +201529,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202023,9 +201562,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.040 0.020 198.6 +82: Time: 0.014 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 72.280 0.332 +82: Performance: 210.091 0.114 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202049,7 +201588,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202081,12 +201620,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.157 0.079 199.3 +82: Time: 0.018 0.009 198.6 82: (ns/day) (hour/ns) -82: Performance: 18.611 1.290 +82: Performance: 161.672 0.148 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: @@ -202110,7 +201647,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202143,9 +201680,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.039 198.9 +82: Time: 0.024 0.012 199.1 82: (ns/day) (hour/ns) -82: Performance: 38.119 0.630 +82: Performance: 123.451 0.194 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file 82: @@ -202169,7 +201706,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202202,12 +201739,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.208 0.142 146.7 +82: Time: 0.020 0.010 198.4 82: (ns/day) (hour/ns) -82: Performance: 10.348 2.319 +82: Performance: 146.955 0.163 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (10387 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1568 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -202229,7 +201766,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202261,13 +201798,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 27 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.180 0.090 199.6 +82: Time: 0.389 0.195 199.9 82: (ns/day) (hour/ns) -82: Performance: 16.296 1.473 +82: Performance: 7.549 3.179 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202288,7 +201822,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202321,9 +201855,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.039 199.2 +82: Time: 0.017 0.009 198.3 82: (ns/day) (hour/ns) -82: Performance: 37.972 0.632 +82: Performance: 170.109 0.141 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202346,7 +201880,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202378,13 +201912,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 29 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 3.276 1.658 197.6 +82: Time: 0.010 0.005 198.1 82: (ns/day) (hour/ns) -82: Performance: 0.886 27.086 +82: Performance: 297.405 0.081 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202408,7 +201939,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202441,9 +201972,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.096 0.048 199.2 +82: Time: 0.021 0.011 199.0 82: (ns/day) (hour/ns) -82: Performance: 30.359 0.791 +82: Performance: 139.696 0.172 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: @@ -202467,7 +201998,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202500,9 +202031,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.072 0.036 199.3 +82: Time: 0.023 0.012 199.1 82: (ns/day) (hour/ns) -82: Performance: 40.448 0.593 +82: Performance: 126.647 0.190 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file 82: @@ -202526,7 +202057,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -202558,16 +202089,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 21 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.153 0.082 185.5 +82: Time: 0.019 0.010 198.7 82: (ns/day) (hour/ns) -82: Performance: 17.839 1.345 +82: Performance: 150.363 0.160 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (12401 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1752 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -202594,7 +202122,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202628,15 +202156,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.9%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 1.2%. +82: The balanceable part of the MD step is 58%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.039 198.9 +82: Time: 0.016 0.008 197.8 82: (ns/day) (hour/ns) -82: Performance: 37.957 0.632 +82: Performance: 176.468 0.136 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -202662,7 +202190,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202696,18 +202224,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.1%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. -82: +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 60%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: -82: NOTE: 5 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.629 0.315 199.6 +82: Time: 0.020 0.010 198.3 82: (ns/day) (hour/ns) -82: Performance: 4.659 5.152 +82: Performance: 144.923 0.166 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -202743,7 +202268,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202777,15 +202302,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 3.9%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 2.0%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.510 0.256 199.8 +82: Time: 0.024 0.012 198.5 82: (ns/day) (hour/ns) -82: Performance: 5.748 4.175 +82: Performance: 119.550 0.201 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -202822,7 +202347,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202856,15 +202381,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.1%. -82: The balanceable part of the MD step is 6%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.2%. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.078 0.039 198.4 +82: Time: 0.040 0.020 199.0 82: (ns/day) (hour/ns) -82: Performance: 37.213 0.645 +82: Performance: 72.515 0.331 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: @@ -202901,7 +202426,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -202935,15 +202460,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 3.3%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.092 0.047 198.0 +82: Time: 0.020 0.010 198.2 82: (ns/day) (hour/ns) -82: Performance: 31.477 0.762 +82: Performance: 143.251 0.168 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file 82: @@ -202980,7 +202505,7 @@ 82: 82: 82: There were 5 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -203014,20 +202539,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.9%. -82: The balanceable part of the MD step is 47%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. -82: +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.4%. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.151 0.076 199.3 +82: Time: 0.023 0.011 198.3 82: (ns/day) (hour/ns) -82: Performance: 19.361 1.240 +82: Performance: 128.701 0.186 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (10574 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1581 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -203054,7 +202577,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -203088,18 +202611,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.4%. -82: The balanceable part of the MD step is 32%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.4%. -82: +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 59%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: -82: NOTE: 21 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.103 0.052 198.9 +82: Time: 0.020 0.010 198.3 82: (ns/day) (hour/ns) -82: Performance: 28.485 0.843 +82: Performance: 144.408 0.166 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203125,7 +202645,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -203159,17 +202679,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.2%. -82: The balanceable part of the MD step is 58%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.3%. -82: +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 57%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.064 0.032 198.4 +82: Time: 0.014 0.007 197.4 82: (ns/day) (hour/ns) -82: Performance: 45.310 0.530 +82: Performance: 206.223 0.116 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203197,7 +202715,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -203231,15 +202749,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.7%. -82: The balanceable part of the MD step is 56%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.064 0.032 197.8 +82: Time: 0.014 0.007 197.5 82: (ns/day) (hour/ns) -82: Performance: 45.656 0.526 +82: Performance: 204.491 0.117 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203268,7 +202786,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -203301,19 +202819,16 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB got disabled because it was unsuitable to use. -82: Average load imbalance: 7.7%. -82: The balanceable part of the MD step is 27%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.1%. -82: +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 3.1%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: -82: NOTE: 29 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.125 0.063 198.5 +82: Time: 0.016 0.008 197.7 82: (ns/day) (hour/ns) -82: Performance: 23.280 1.031 +82: Performance: 176.666 0.136 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: @@ -203342,7 +202857,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -203376,15 +202891,15 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.9%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.099 0.050 198.6 +82: Time: 0.017 0.009 197.9 82: (ns/day) (hour/ns) -82: Performance: 29.380 0.817 +82: Performance: 172.197 0.139 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file 82: @@ -203413,7 +202928,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI threads @@ -203447,20 +202962,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 62%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.6%. -82: +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 2.227 1.114 199.9 +82: Time: 0.015 0.008 197.6 82: (ns/day) (hour/ns) -82: Performance: 1.319 18.200 +82: Performance: 188.530 0.127 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (10944 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1552 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -203482,7 +202995,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203515,9 +203028,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.111 0.056 198.9 +82: Time: 0.019 0.010 198.1 82: (ns/day) (hour/ns) -82: Performance: 26.358 0.911 +82: Performance: 153.186 0.157 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203538,7 +203051,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203571,9 +203084,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.096 0.048 197.6 +82: Time: 0.017 0.008 197.7 82: (ns/day) (hour/ns) -82: Performance: 30.380 0.790 +82: Performance: 174.920 0.137 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203604,7 +203117,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203637,9 +203150,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.070 0.036 196.9 +82: Time: 1.805 0.903 200.0 82: (ns/day) (hour/ns) -82: Performance: 41.117 0.584 +82: Performance: 1.627 14.751 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -203671,7 +203184,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203704,9 +203217,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.071 0.036 196.5 +82: Time: 1.901 0.951 200.0 82: (ns/day) (hour/ns) -82: Performance: 40.665 0.590 +82: Performance: 1.545 15.535 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: @@ -203738,7 +203251,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203771,9 +203284,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.095 0.048 198.3 +82: Time: 2.248 1.124 200.0 82: (ns/day) (hour/ns) -82: Performance: 30.543 0.786 +82: Performance: 1.307 18.365 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file 82: @@ -203805,7 +203318,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203838,12 +203351,12 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.082 0.042 197.8 +82: Time: 2.419 1.210 200.0 82: (ns/day) (hour/ns) -82: Performance: 35.383 0.678 +82: Performance: 1.214 19.764 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (8837 ms) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (6417 ms) 82: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -203865,7 +203378,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203897,13 +203410,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 37 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 4.496 2.249 200.0 +82: Time: 0.976 0.488 199.9 82: (ns/day) (hour/ns) -82: Performance: 0.653 36.742 +82: Performance: 3.008 7.979 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -203924,7 +203434,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -203957,9 +203467,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.239 0.120 199.3 +82: Time: 1.285 0.643 200.0 82: (ns/day) (hour/ns) -82: Performance: 12.232 1.962 +82: Performance: 2.285 10.502 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -203982,7 +203492,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -204015,9 +203525,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.152 0.076 198.6 +82: Time: 0.516 0.258 199.9 82: (ns/day) (hour/ns) -82: Performance: 19.255 1.246 +82: Performance: 5.690 4.218 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -204041,7 +203551,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -204074,9 +203584,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.142 0.072 198.8 +82: Time: 0.019 0.009 196.8 82: (ns/day) (hour/ns) -82: Performance: 20.542 1.168 +82: Performance: 154.746 0.155 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: @@ -204100,7 +203610,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -204133,9 +203643,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.103 0.052 198.1 +82: Time: 0.020 0.010 197.4 82: (ns/day) (hour/ns) -82: Performance: 28.346 0.847 +82: Performance: 147.805 0.162 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file 82: @@ -204159,7 +203669,7 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 82: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 82: @@ -204192,18 +203702,18 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.104 0.052 198.6 +82: Time: 0.020 0.010 197.3 82: (ns/day) (hour/ns) -82: Performance: 27.986 0.858 +82: Performance: 147.036 0.163 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as double precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as double precision energy file -82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (11850 ms) -82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (156230 ms total) +82: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (3183 ms) +82: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (26658 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 13 tests from 1 test suite ran. (156456 ms total) +82: [==========] 13 tests from 1 test suite ran. (26688 ms total) 82: [ PASSED ] 13 tests. -82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 156.52 sec +82/87 Test #82: MdrunCoordinationConstraintsTests2Ranks ... Passed 26.70 sec test 83 Start 83: MdrunFEPTests @@ -204244,7 +203754,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204258,7 +203768,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1107853834 +83: Setting the LD random seed to 2130210806 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -204296,16 +203806,14 @@ 83: 83: Writing final coordinates. 83: -83: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.622 0.311 199.9 +83: Time: 0.080 0.040 199.7 83: (ns/day) (hour/ns) -83: Performance: 5.832 4.115 +83: Performance: 45.173 0.531 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (double precision) 83: -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (1222 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_d (251 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -204337,7 +203845,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204351,7 +203859,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -71310337 +83: Setting the LD random seed to 467632126 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -204390,12 +203898,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.984 0.492 199.9 +83: Time: 0.075 0.038 199.7 83: (ns/day) (hour/ns) -83: Performance: 3.687 6.509 +83: Performance: 48.127 0.499 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (943 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_d (127 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -204435,7 +203943,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204449,7 +203957,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -410555399 +83: Setting the LD random seed to 242577135 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -204488,12 +203996,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.479 0.240 199.8 +83: Time: 0.057 0.028 199.7 83: (ns/day) (hour/ns) -83: Performance: 7.569 3.171 +83: Performance: 64.105 0.374 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (585 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_d (115 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -204532,7 +204040,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -272698065 +83: Setting the LD random seed to -549464091 83: 83: Generated 171 of the 171 non-bonded parameter combinations 83: @@ -204577,7 +204085,7 @@ 83: There were 5 NOTEs 83: 83: There were 2 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 50, rlist from 1.008 to 1.12 83: @@ -204615,15 +204123,13 @@ 83: 83: Writing final coordinates. 83: -83: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.919 0.460 199.9 +83: Time: 0.065 0.032 199.7 83: (ns/day) (hour/ns) -83: Performance: 3.945 6.084 +83: Performance: 55.922 0.429 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (1323 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_d (200 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -204662,7 +204168,7 @@ 83: neutralize your system with counter ions, possibly in combination with a 83: physiological salt concentration. 83: -83: Setting the LD random seed to -94394929 +83: Setting the LD random seed to 1985994747 83: 83: Generated 190 of the 190 non-bonded parameter combinations 83: @@ -204711,7 +204217,7 @@ 83: There were 5 NOTEs 83: 83: There were 2 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 50, rlist from 1.008 to 1.121 83: @@ -204750,12 +204256,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.892 0.446 199.9 +83: Time: 0.060 0.030 199.6 83: (ns/day) (hour/ns) -83: Performance: 4.069 5.899 +83: Performance: 59.893 0.401 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (583 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_d (47 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -204792,7 +204298,7 @@ 83: There were 4 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204806,7 +204312,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 100 steps, 0.1 ps. -83: Setting the LD random seed to 1574624763 +83: Setting the LD random seed to -2375757 83: 83: Generated 153 of the 153 non-bonded parameter combinations 83: @@ -204845,11 +204351,11 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 2.792 1.396 200.0 +83: Time: 0.307 0.154 199.9 83: (ns/day) (hour/ns) -83: Performance: 6.250 3.840 +83: Performance: 56.766 0.423 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d_energy.edr as double precision energy file -83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (1693 ms) +83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_d (244 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -204916,7 +204422,7 @@ 83: There were 2 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -204930,7 +204436,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to 2145228669 +83: Setting the LD random seed to -1181185 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -204967,12 +204473,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.756 0.378 199.9 +83: Time: 0.126 0.063 199.8 83: (ns/day) (hour/ns) -83: Performance: 4.799 5.001 +83: Performance: 28.685 0.837 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (639 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_d (153 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -205045,7 +204551,7 @@ 83: There were 3 NOTEs 83: 83: There were 11 WARNINGs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -205059,7 +204565,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1074003969 +83: Setting the LD random seed to -826025226 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -205096,12 +204602,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 2.377 1.189 200.0 +83: Time: 0.131 0.066 199.8 83: (ns/day) (hour/ns) -83: Performance: 1.526 15.726 +83: Performance: 27.692 0.867 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (1788 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_d (156 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -205128,7 +204634,7 @@ 83: There were 2 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -205142,7 +204648,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -1680978959 +83: Setting the LD random seed to -219947300 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -205178,15 +204684,13 @@ 83: 83: Writing final coordinates. 83: -83: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.380 0.190 199.8 +83: Time: 0.045 0.023 199.5 83: (ns/day) (hour/ns) -83: Performance: 9.536 2.517 +83: Performance: 80.468 0.298 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (944 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_d (110 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d 83: 83: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -205207,7 +204711,7 @@ 83: There was 1 NOTE 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -205225,12 +204729,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.757 0.379 199.8 +83: Time: 0.024 0.012 198.8 83: (ns/day) (hour/ns) -83: Performance: 4.791 5.009 +83: Performance: 153.375 0.156 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: Setting the LD random seed to 2008976863 +83: Setting the LD random seed to -282094723 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -205263,7 +204767,7 @@ 83: Estimate for the relative computational load of the PME mesh part: 0.86 83: 83: This run will generate roughly 0 Mb of data -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (908 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_d (98 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -205298,7 +204802,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -205312,7 +204816,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -537035010 +83: Setting the LD random seed to -65404993 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -205349,12 +204853,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.067 0.533 199.9 +83: Time: 0.074 0.037 199.8 83: (ns/day) (hour/ns) -83: Performance: 3.401 7.056 +83: Performance: 49.064 0.489 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (1155 ms) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_d (126 ms) 83: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -205389,7 +204893,7 @@ 83: There were 3 NOTEs 83: 83: There was 1 WARNING -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 83: Changing nstlist from 10 to 100, rlist from 1 to 1 83: @@ -205403,7 +204907,7 @@ 83: Consider using -pin on (and -pinoffset in case you run multiple jobs). 83: starting mdrun 'AA' 83: 20 steps, 0.0 ps. -83: Setting the LD random seed to -819429505 +83: Setting the LD random seed to -174252100 83: 83: Generated 136 of the 136 non-bonded parameter combinations 83: @@ -205440,18 +204944,18 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.322 0.169 189.9 +83: Time: 0.043 0.021 199.6 83: (ns/day) (hour/ns) -83: Performance: 10.715 2.240 +83: Performance: 84.669 0.283 83: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d_energy.edr as double precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 -83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (447 ms) -83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (12247 ms total) +83: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_d (108 ms) +83: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1744 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 12 tests from 1 test suite ran. (12463 ms total) +83: [==========] 12 tests from 1 test suite ran. (1769 ms total) 83: [ PASSED ] 12 tests. -83/87 Test #83: MdrunFEPTests ............................. Passed 12.53 sec +83/87 Test #83: MdrunFEPTests ............................. Passed 1.78 sec test 84 Start 84: MdrunPullTests @@ -205477,7 +204981,7 @@ 84: 2 3 5 0.575 nm 0.600 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205509,11 +205013,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.242 0.121 199.8 +84: Time: 0.049 0.025 199.7 84: (ns/day) (hour/ns) -84: Performance: 14.964 1.604 +84: Performance: 73.789 0.325 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (1558 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (283 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -205530,7 +205034,7 @@ 84: 2 3 5 0.301 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205562,11 +205066,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.431 0.216 199.8 +84: Time: 0.047 0.023 199.6 84: (ns/day) (hour/ns) -84: Performance: 8.416 2.852 +84: Performance: 77.791 0.309 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1642 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (278 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -205586,7 +205090,7 @@ 84: 3 3 8 0.331 nm 0.400 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205618,11 +205122,11 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.302 0.151 199.8 +84: Time: 0.045 0.023 199.6 84: (ns/day) (hour/ns) -84: Performance: 11.998 2.000 +84: Performance: 79.881 0.300 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (1536 ms) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (267 ms) 84: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 84: Generating 1-4 interactions: fudge = 0.5 84: Pull group 1 'r_1' has 3 atoms @@ -205641,7 +205145,7 @@ 84: 2 3 5 0.050 nm 0.000 nm 84: 84: There was 1 NOTE -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 1 MPI thread @@ -205672,20 +205176,18 @@ 84: 84: Writing final coordinates. 84: -84: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.256 0.128 199.6 +84: Time: 0.046 0.023 199.6 84: (ns/day) (hour/ns) -84: Performance: 14.149 1.696 +84: Performance: 78.607 0.305 84: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as double precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (937 ms) -84: [----------] 4 tests from PullTest/PullIntegrationTest (5682 ms total) +84: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (267 ms) +84: [----------] 4 tests from PullTest/PullIntegrationTest (1098 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 4 tests from 1 test suite ran. (5965 ms total) +84: [==========] 4 tests from 1 test suite ran. (1120 ms total) 84: [ PASSED ] 4 tests. -84/87 Test #84: MdrunPullTests ............................ Passed 6.10 sec +84/87 Test #84: MdrunPullTests ............................ Passed 1.14 sec test 85 Start 85: MdrunRotationTests @@ -205716,7 +205218,7 @@ 85: trr version: GMX_trn_file (single precision) 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205729,7 +205231,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -608436257 +85: Setting the LD random seed to -273683809 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205746,13 +205248,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.307 0.154 199.7 +85: Time: 0.020 0.010 198.5 85: (ns/day) (hour/ns) -85: Performance: 29.210 0.822 +85: Performance: 456.021 0.053 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (211 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (16 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 85: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205773,7 +205275,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205786,7 +205288,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -67119174 +85: Setting the LD random seed to -1141006361 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205803,13 +205305,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.160 0.080 199.5 +85: Time: 0.019 0.009 198.9 85: (ns/day) (hour/ns) -85: Performance: 56.118 0.428 +85: Performance: 473.044 0.051 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (175 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (15 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 85: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205830,7 +205332,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205843,7 +205345,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -299931153 +85: Setting the LD random seed to 2039477047 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205860,13 +205362,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.117 0.059 199.4 +85: Time: 0.015 0.008 198.6 85: (ns/day) (hour/ns) -85: Performance: 76.800 0.313 +85: Performance: 576.927 0.042 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (75 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (14 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 85: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205887,7 +205389,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205900,7 +205402,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -637321 +85: Setting the LD random seed to 1554841311 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205917,13 +205419,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.133 0.067 199.6 +85: Time: 0.015 0.008 198.6 85: (ns/day) (hour/ns) -85: Performance: 67.265 0.357 +85: Performance: 588.219 0.041 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (89 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (13 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 85: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -205944,7 +205446,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -205957,7 +205459,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1077957224 +85: Setting the LD random seed to -555127057 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -205974,13 +205476,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.089 0.045 199.2 +85: Time: 0.017 0.009 198.7 85: (ns/day) (hour/ns) -85: Performance: 100.009 0.240 +85: Performance: 521.927 0.046 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (66 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (15 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 85: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -206001,7 +205503,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -206014,7 +205516,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -1160709122 +85: Setting the LD random seed to -142632067 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -206031,13 +205533,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.153 0.076 199.7 +85: Time: 0.015 0.008 198.6 85: (ns/day) (hour/ns) -85: Performance: 58.800 0.408 +85: Performance: 580.213 0.041 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (102 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (13 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 85: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -206058,7 +205560,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -206071,7 +205573,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -134242915 +85: Setting the LD random seed to -38685210 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -206088,13 +205590,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.093 0.046 199.1 +85: Time: 0.014 0.007 198.6 85: (ns/day) (hour/ns) -85: Performance: 96.624 0.248 +85: Performance: 624.579 0.038 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (73 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (12 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 85: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -206115,7 +205617,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -206128,7 +205630,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -273941546 +85: Setting the LD random seed to -31491601 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -206145,13 +205647,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.095 0.047 199.2 +85: Time: 0.018 0.009 198.9 85: (ns/day) (hour/ns) -85: Performance: 94.634 0.254 +85: Performance: 488.533 0.049 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (80 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (14 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 85: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -206172,7 +205674,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -206185,7 +205687,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 1853820783 +85: Setting the LD random seed to 2105333582 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -206202,13 +205704,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.062 0.031 199.1 +85: Time: 0.020 0.010 199.3 85: (ns/day) (hour/ns) -85: Performance: 143.860 0.167 +85: Performance: 455.404 0.053 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (46 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (17 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 85: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -206229,7 +205731,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -206242,7 +205744,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to 2079035790 +85: Setting the LD random seed to -4244337 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -206259,13 +205761,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.066 0.033 199.3 +85: Time: 0.016 0.008 198.8 85: (ns/day) (hour/ns) -85: Performance: 136.585 0.176 +85: Performance: 558.032 0.043 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (80 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (14 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 85: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -206286,7 +205788,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -206299,7 +205801,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -76036129 +85: Setting the LD random seed to 737148884 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -206316,13 +205818,13 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.111 0.056 199.3 +85: Time: 0.019 0.010 199.3 85: (ns/day) (hour/ns) -85: Performance: 80.892 0.297 +85: Performance: 462.797 0.052 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (87 ms) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (17 ms) 85: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 85: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 85: @@ -206343,7 +205845,7 @@ 85: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 85: 85: There were 2 NOTEs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 85: Can not increase nstlist because an NVE ensemble is used 85: Using 1 MPI thread @@ -206356,7 +205858,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 85: 25 steps, 0.1 ps. -85: Setting the LD random seed to -12719235 +85: Setting the LD random seed to 2140647359 85: 85: Generated 1 of the 1 non-bonded parameter combinations 85: @@ -206373,19 +205875,19 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.160 0.080 199.7 +85: Time: 0.025 0.013 199.5 85: (ns/day) (hour/ns) -85: Performance: 56.083 0.428 +85: Performance: 354.994 0.068 85: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as double precision energy file 85: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (109 ms) -85: [----------] 12 tests from RotationWorks/RotationTest (1200 ms total) +85: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (18 ms) +85: [----------] 12 tests from RotationWorks/RotationTest (185 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (1459 ms total) +85: [==========] 12 tests from 1 test suite ran. (224 ms total) 85: [ PASSED ] 12 tests. -85/87 Test #85: MdrunRotationTests ........................ Passed 1.53 sec +85/87 Test #85: MdrunRotationTests ........................ Passed 0.24 sec test 86 Start 86: MdrunSimulatorComparison @@ -206416,7 +205918,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206446,10 +205948,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.152 0.076 199.8 +86: Time: 0.019 0.009 199.6 86: (ns/day) (hour/ns) -86: Performance: 19.328 1.242 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 156.922 0.153 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206465,19 +205967,16 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 22 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.113 0.057 199.3 +86: Time: 0.022 0.011 199.5 86: (ns/day) (hour/ns) -86: Performance: 25.974 0.924 +86: Performance: 132.015 0.182 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 trr version: GMX_trn_file (double precision) 86: 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (185 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/1 (26 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -206505,7 +206004,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206534,14 +206033,11 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 23 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.144 0.072 199.8 +86: Time: 0.018 0.009 199.6 86: (ns/day) (hour/ns) -86: Performance: 20.424 1.175 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 158.786 0.151 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -206558,14 +206054,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.281 0.141 199.8 +86: Time: 0.017 0.009 199.1 86: (ns/day) (hour/ns) -86: Performance: 10.435 2.300 +86: Performance: 172.353 0.139 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (264 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/2 (24 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/4 @@ -206586,7 +206082,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206617,10 +206113,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.160 0.080 199.8 +86: Time: 0.016 0.008 199.5 86: (ns/day) (hour/ns) -86: Performance: 18.340 1.309 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 178.402 0.135 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206638,14 +206134,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.097 0.049 199.8 +86: Time: 0.023 0.012 199.4 86: (ns/day) (hour/ns) -86: Performance: 30.263 0.793 +86: Performance: 126.007 0.190 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (210 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/6 (25 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -206668,7 +206164,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206699,10 +206195,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.080 0.040 199.3 +86: Time: 0.029 0.014 199.7 86: (ns/day) (hour/ns) -86: Performance: 36.730 0.653 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 102.872 0.233 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206720,14 +206216,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.065 0.033 199.8 +86: Time: 0.022 0.011 199.4 86: (ns/day) (hour/ns) -86: Performance: 44.859 0.535 +86: Performance: 133.911 0.179 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (120 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/7 (30 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -206742,7 +206238,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206773,10 +206269,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.211 0.105 199.9 +86: Time: 0.024 0.012 199.7 86: (ns/day) (hour/ns) -86: Performance: 13.946 1.721 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 120.146 0.200 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206794,14 +206290,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.120 0.060 199.5 +86: Time: 0.019 0.009 199.3 86: (ns/day) (hour/ns) -86: Performance: 24.462 0.981 +86: Performance: 156.344 0.154 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (199 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/8 (29 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/9 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/10 @@ -206828,7 +206324,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206858,13 +206354,11 @@ 86: 86: Writing final coordinates. 86: -86: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.049 0.025 199.4 +86: Time: 0.027 0.014 199.7 86: (ns/day) (hour/ns) -86: Performance: 59.667 0.402 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 106.990 0.224 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206882,14 +206376,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.071 0.036 199.3 +86: Time: 0.023 0.012 199.5 86: (ns/day) (hour/ns) -86: Performance: 41.190 0.583 +86: Performance: 125.603 0.191 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (123 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/11 (31 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -206918,7 +206412,7 @@ 86: There were 2 NOTEs 86: 86: There were 2 WARNINGs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206949,10 +206443,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.105 0.053 199.6 +86: Time: 0.025 0.013 199.7 86: (ns/day) (hour/ns) -86: Performance: 27.852 0.862 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 117.434 0.204 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -206969,18 +206463,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 20 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.082 0.041 198.7 +86: Time: 0.016 0.008 199.2 86: (ns/day) (hour/ns) -86: Performance: 35.428 0.677 +86: Performance: 182.331 0.132 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (139 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/12 (26 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -207003,7 +206494,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207034,10 +206525,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.214 0.107 199.8 +86: Time: 0.019 0.010 199.6 86: (ns/day) (hour/ns) -86: Performance: 13.732 1.748 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 150.387 0.160 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207055,14 +206546,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.074 0.037 199.4 +86: Time: 0.014 0.007 199.0 86: (ns/day) (hour/ns) -86: Performance: 39.772 0.603 +86: Performance: 204.773 0.117 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (251 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/13 (23 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/14 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 @@ -207079,7 +206570,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207110,10 +206601,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.218 0.109 199.9 +86: Time: 0.015 0.008 199.3 86: (ns/day) (hour/ns) -86: Performance: 13.482 1.780 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 191.853 0.125 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207131,14 +206622,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.114 0.057 199.3 +86: Time: 0.026 0.013 199.5 86: (ns/day) (hour/ns) -86: Performance: 25.732 0.933 +86: Performance: 111.617 0.215 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (335 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/15 (26 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -207153,7 +206644,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207184,10 +206675,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.143 0.072 199.7 +86: Time: 0.023 0.011 199.7 86: (ns/day) (hour/ns) -86: Performance: 20.439 1.174 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 129.018 0.186 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207205,14 +206696,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.072 0.036 198.7 +86: Time: 0.014 0.007 198.7 86: (ns/day) (hour/ns) -86: Performance: 40.476 0.593 +86: Performance: 206.461 0.116 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (170 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/16 (25 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/17 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 @@ -207229,7 +206720,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207260,10 +206751,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.209 0.105 199.9 +86: Time: 0.016 0.008 199.5 86: (ns/day) (hour/ns) -86: Performance: 14.019 1.712 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 181.857 0.132 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207281,14 +206772,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.071 0.036 199.2 +86: Time: 0.015 0.007 199.2 86: (ns/day) (hour/ns) -86: Performance: 41.232 0.582 +86: Performance: 198.466 0.121 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (175 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/18 (21 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_input.mdp]: @@ -207303,7 +206794,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207334,10 +206825,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.144 0.072 199.8 +86: Time: 0.020 0.010 199.5 86: (ns/day) (hour/ns) -86: Performance: 20.315 1.181 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 145.355 0.165 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207355,14 +206846,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.238 0.119 199.8 +86: Time: 0.017 0.009 199.0 86: (ns/day) (hour/ns) -86: Performance: 12.331 1.946 +86: Performance: 170.098 0.141 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_19_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (263 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/19 (28 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/20 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 @@ -207385,7 +206876,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207416,10 +206907,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.113 0.056 199.7 +86: Time: 0.018 0.009 199.6 86: (ns/day) (hour/ns) -86: Performance: 26.067 0.921 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 166.696 0.144 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207437,14 +206928,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.065 0.033 198.9 +86: Time: 0.013 0.006 199.0 86: (ns/day) (hour/ns) -86: Performance: 44.830 0.535 +86: Performance: 226.726 0.106 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (159 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/21 (23 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -207473,7 +206964,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207504,10 +206995,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.422 0.211 200.0 +86: Time: 0.024 0.012 199.7 86: (ns/day) (hour/ns) -86: Performance: 6.955 3.451 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 124.724 0.192 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207525,14 +207016,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.065 0.033 199.7 +86: Time: 0.014 0.007 199.1 86: (ns/day) (hour/ns) -86: Performance: 44.876 0.535 +86: Performance: 208.494 0.115 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (304 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/22 (24 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -207553,7 +207044,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207584,10 +207075,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.056 0.028 199.3 +86: Time: 0.025 0.012 199.7 86: (ns/day) (hour/ns) -86: Performance: 52.210 0.460 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 117.791 0.204 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207605,14 +207096,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.063 0.032 198.9 +86: Time: 0.012 0.006 198.5 86: (ns/day) (hour/ns) -86: Performance: 46.530 0.516 +86: Performance: 233.533 0.103 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (112 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/23 (25 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/24 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/25 @@ -207639,7 +207130,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207670,10 +207161,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.064 0.032 199.4 +86: Time: 0.021 0.010 199.6 86: (ns/day) (hour/ns) -86: Performance: 45.847 0.523 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 142.002 0.169 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207690,17 +207181,15 @@ 86: 86: Writing final coordinates. 86: -86: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.046 0.023 199.0 +86: Time: 0.018 0.009 199.4 86: (ns/day) (hour/ns) -86: Performance: 63.070 0.381 +86: Performance: 161.984 0.148 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (101 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/26 (24 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -207731,7 +207220,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207762,10 +207251,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.195 0.097 199.8 +86: Time: 0.021 0.011 199.6 86: (ns/day) (hour/ns) -86: Performance: 15.079 1.592 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 138.736 0.173 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207783,14 +207272,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.200 0.100 199.7 +86: Time: 0.017 0.009 199.3 86: (ns/day) (hour/ns) -86: Performance: 14.639 1.639 +86: Performance: 170.587 0.141 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (288 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/27 (24 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -207813,7 +207302,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207844,10 +207333,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.119 0.060 199.7 +86: Time: 0.019 0.009 199.6 86: (ns/day) (hour/ns) -86: Performance: 24.598 0.976 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 157.202 0.153 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -207865,14 +207354,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.127 0.064 199.5 +86: Time: 0.016 0.008 199.2 86: (ns/day) (hour/ns) -86: Performance: 23.096 1.039 +86: Performance: 186.115 0.129 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (167 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/28 (23 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/29 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/30 @@ -207903,7 +207392,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207935,10 +207424,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.097 0.049 199.7 +86: Time: 0.015 0.008 199.4 86: (ns/day) (hour/ns) -86: Performance: 30.207 0.795 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 192.362 0.125 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -207954,18 +207443,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 29 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.091 0.046 199.5 +86: Time: 0.013 0.006 198.9 86: (ns/day) (hour/ns) -86: Performance: 32.094 0.748 +86: Performance: 232.704 0.103 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (1873 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/31 (283 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_input.mdp]: @@ -208000,7 +207486,7 @@ 86: There were 4 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208032,10 +207518,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 3.345 1.673 200.0 +86: Time: 0.025 0.013 199.6 86: (ns/day) (hour/ns) -86: Performance: 0.878 27.329 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 116.961 0.205 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -208052,14 +207538,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.750 0.875 200.0 +86: Time: 0.556 0.278 200.0 86: (ns/day) (hour/ns) -86: Performance: 1.679 14.297 +86: Performance: 5.281 4.545 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_32_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (5128 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/32 (543 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/33 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/34 @@ -208087,7 +207573,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208120,10 +207606,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.134 0.067 199.7 +86: Time: 0.027 0.013 199.6 86: (ns/day) (hour/ns) -86: Performance: 21.884 1.097 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 108.881 0.220 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208141,14 +207627,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.078 0.039 199.3 +86: Time: 0.014 0.007 198.5 86: (ns/day) (hour/ns) -86: Performance: 37.560 0.639 +86: Performance: 213.591 0.112 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_36_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (1969 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/36 (291 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_input.mdp]: @@ -208178,7 +207664,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208211,10 +207697,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.245 0.123 199.9 +86: Time: 0.287 0.144 200.0 86: (ns/day) (hour/ns) -86: Performance: 11.974 2.004 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 10.229 2.346 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208232,14 +207718,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.096 0.048 199.0 +86: Time: 0.017 0.008 199.1 86: (ns/day) (hour/ns) -86: Performance: 30.301 0.792 +86: Performance: 176.012 0.136 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_37_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (2016 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/37 (418 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_input.mdp]: @@ -208261,7 +207747,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208294,10 +207780,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.126 0.063 199.6 +86: Time: 0.016 0.008 199.3 86: (ns/day) (hour/ns) -86: Performance: 23.230 1.033 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 188.721 0.127 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208315,16 +207801,16 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.141 0.070 199.6 +86: Time: 0.020 0.010 199.1 86: (ns/day) (hour/ns) -86: Performance: 20.856 1.151 +86: Performance: 144.720 0.166 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_38_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (1735 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/38 (275 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (8 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/39 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/40 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 @@ -208356,7 +207842,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208389,10 +207875,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.134 0.067 199.7 +86: Time: 0.020 0.010 199.5 86: (ns/day) (hour/ns) -86: Performance: 21.950 1.093 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 148.990 0.161 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208410,14 +207896,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.150 0.075 199.4 +86: Time: 0.014 0.007 198.9 86: (ns/day) (hour/ns) -86: Performance: 19.463 1.233 +86: Performance: 215.120 0.112 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_41_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (1670 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/41 (287 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_input.mdp]: @@ -208453,7 +207939,7 @@ 86: There were 3 NOTEs 86: 86: There were 2 WARNINGs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208486,10 +207972,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.088 0.044 199.6 +86: Time: 2.087 1.043 200.0 86: (ns/day) (hour/ns) -86: Performance: 33.274 0.721 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 1.408 17.050 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208507,14 +207993,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.141 0.071 199.4 +86: Time: 0.027 0.013 199.1 86: (ns/day) (hour/ns) -86: Performance: 20.804 1.154 +86: Performance: 109.631 0.219 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_42_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (2441 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/42 (1322 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_input.mdp]: @@ -208544,7 +208030,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208577,10 +208063,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.119 0.060 199.5 +86: Time: 0.022 0.011 199.4 86: (ns/day) (hour/ns) -86: Performance: 24.556 0.977 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 132.958 0.181 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208598,14 +208084,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.133 0.067 199.5 +86: Time: 0.062 0.031 199.6 86: (ns/day) (hour/ns) -86: Performance: 22.047 1.089 +86: Performance: 47.508 0.505 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_43_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (1745 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/43 (329 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/44 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/45 @@ -208631,7 +208117,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208664,10 +208150,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.151 0.076 199.6 +86: Time: 1.392 0.696 200.0 86: (ns/day) (hour/ns) -86: Performance: 19.452 1.234 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 2.109 11.377 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208685,14 +208171,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.083 0.041 199.3 +86: Time: 0.025 0.012 199.3 86: (ns/day) (hour/ns) -86: Performance: 35.426 0.677 +86: Performance: 118.064 0.203 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_46_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (1171 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/46 (975 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/47 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 @@ -208716,7 +208202,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208749,10 +208235,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.161 0.081 199.7 +86: Time: 0.018 0.009 199.2 86: (ns/day) (hour/ns) -86: Performance: 18.233 1.316 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 165.088 0.145 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208770,16 +208256,16 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.182 0.091 199.7 +86: Time: 0.022 0.011 199.3 86: (ns/day) (hour/ns) -86: Performance: 16.149 1.486 +86: Performance: 131.074 0.183 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_48_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (1784 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/48 (292 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (8 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/49 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/50 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 @@ -208809,7 +208295,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208842,10 +208328,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.178 0.089 199.8 +86: Time: 0.908 0.454 200.0 86: (ns/day) (hour/ns) -86: Performance: 16.486 1.456 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 3.236 7.416 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208863,14 +208349,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.117 0.058 199.7 +86: Time: 0.417 0.209 199.9 86: (ns/day) (hour/ns) -86: Performance: 25.119 0.955 +86: Performance: 7.039 3.409 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_51_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (1642 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/51 (936 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_input.mdp]: @@ -208906,7 +208392,7 @@ 86: There were 4 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208939,10 +208425,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.102 0.051 199.4 +86: Time: 0.589 0.294 200.0 86: (ns/day) (hour/ns) -86: Performance: 28.758 0.835 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 4.991 4.809 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -208960,14 +208446,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.134 0.067 199.5 +86: Time: 0.015 0.007 198.6 86: (ns/day) (hour/ns) -86: Performance: 21.797 1.101 +86: Performance: 197.051 0.122 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_52_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (1591 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/52 (575 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_input.mdp]: @@ -208995,7 +208481,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -209028,10 +208514,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.152 0.076 199.7 +86: Time: 0.024 0.012 199.5 86: (ns/day) (hour/ns) -86: Performance: 19.330 1.242 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 123.446 0.194 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -209049,14 +208535,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.154 0.077 199.7 +86: Time: 0.013 0.007 198.8 86: (ns/day) (hour/ns) -86: Performance: 19.047 1.260 +86: Performance: 224.225 0.107 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModular_SimulatorComparisonTest_WithinTolerances_53_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (2468 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/53 (286 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/54 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/55 @@ -209069,7 +208555,7 @@ 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/58 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 86: [ OK ] SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest.WithinTolerances/59 (0 ms) -86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (30856 ms total) +86: [----------] 60 tests from SimulatorsAreEquivalentDefaultModular/SimulatorComparisonTest (7289 ms total) 86: 86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 @@ -209091,7 +208577,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209121,10 +208607,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.094 0.047 199.7 +86: Time: 0.013 0.006 199.0 86: (ns/day) (hour/ns) -86: Performance: 31.116 0.771 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 229.197 0.105 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209141,14 +208627,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.195 0.097 199.8 +86: Time: 0.016 0.008 199.6 86: (ns/day) (hour/ns) -86: Performance: 15.067 1.593 +86: Performance: 186.256 0.129 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (286 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/0 (20 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_input.mdp]: @@ -209168,7 +208654,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209198,10 +208684,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.104 0.052 199.5 +86: Time: 0.014 0.007 198.6 86: (ns/day) (hour/ns) -86: Performance: 28.181 0.852 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 205.107 0.117 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209218,14 +208704,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.129 0.064 199.9 +86: Time: 0.016 0.008 199.6 86: (ns/day) (hour/ns) -86: Performance: 22.789 1.053 +86: Performance: 180.071 0.133 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_1_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (236 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/1 (21 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_input.mdp]: @@ -209253,7 +208739,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209283,10 +208769,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.104 0.052 199.4 +86: Time: 0.014 0.007 198.6 86: (ns/day) (hour/ns) -86: Performance: 28.243 0.850 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 208.093 0.115 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -209302,20 +208788,17 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 18 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.180 0.090 199.8 +86: Time: 0.020 0.010 199.7 86: (ns/day) (hour/ns) -86: Performance: 16.305 1.472 +86: Performance: 147.573 0.163 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_2_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (232 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/2 (23 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (12 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/3 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_input.mdp]: @@ -209330,7 +208813,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209361,10 +208844,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.206 0.103 199.6 +86: Time: 0.013 0.007 198.6 86: (ns/day) (hour/ns) -86: Performance: 14.231 1.686 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 224.095 0.107 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209382,14 +208865,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.371 0.186 199.8 +86: Time: 0.017 0.009 199.5 86: (ns/day) (hour/ns) -86: Performance: 7.909 3.035 +86: Performance: 168.295 0.143 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_4_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (338 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/4 (21 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_input.mdp]: @@ -209404,7 +208887,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209435,10 +208918,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.103 0.051 199.5 +86: Time: 0.015 0.007 198.6 86: (ns/day) (hour/ns) -86: Performance: 28.545 0.841 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 196.222 0.122 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209455,18 +208938,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 21 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.267 0.133 199.9 +86: Time: 0.035 0.018 199.8 86: (ns/day) (hour/ns) -86: Performance: 11.003 2.181 +86: Performance: 83.388 0.288 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_5_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (251 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/5 (39 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_input.mdp]: @@ -209489,7 +208969,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209520,10 +209000,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.088 0.044 199.4 +86: Time: 0.016 0.008 198.8 86: (ns/day) (hour/ns) -86: Performance: 33.354 0.720 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 177.222 0.135 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209541,14 +209021,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.171 0.086 199.6 +86: Time: 0.017 0.009 199.4 86: (ns/day) (hour/ns) -86: Performance: 17.118 1.402 +86: Performance: 170.013 0.141 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_6_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (212 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/6 (24 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_input.mdp]: @@ -209563,7 +209043,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 2 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209594,10 +209074,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.098 0.049 199.5 +86: Time: 0.016 0.008 198.8 86: (ns/day) (hour/ns) -86: Performance: 29.930 0.802 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 177.059 0.136 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209614,18 +209094,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 42 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.155 0.077 200.0 +86: Time: 0.018 0.009 199.0 86: (ns/day) (hour/ns) -86: Performance: 18.960 1.266 +86: Performance: 158.582 0.151 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_7_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (156 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/7 (24 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_input.mdp]: @@ -209648,7 +209125,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209679,10 +209156,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.064 0.032 199.3 +86: Time: 0.013 0.007 199.1 86: (ns/day) (hour/ns) -86: Performance: 46.061 0.521 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 222.220 0.108 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209700,14 +209177,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.089 0.044 199.7 +86: Time: 0.018 0.009 199.5 86: (ns/day) (hour/ns) -86: Performance: 33.136 0.724 +86: Performance: 160.153 0.150 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_8_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (119 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/8 (22 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_input.mdp]: @@ -209730,7 +209207,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209761,10 +209238,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.072 0.036 199.1 +86: Time: 0.013 0.007 198.5 86: (ns/day) (hour/ns) -86: Performance: 40.633 0.591 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 217.804 0.110 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209782,14 +209259,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.113 0.057 200.0 +86: Time: 0.017 0.008 199.5 86: (ns/day) (hour/ns) -86: Performance: 25.928 0.926 +86: Performance: 174.393 0.138 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_9_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (152 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/9 (21 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_input.mdp]: @@ -209818,7 +209295,7 @@ 86: There were 2 NOTEs 86: 86: There were 2 WARNINGs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209849,10 +209326,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.112 0.056 199.5 +86: Time: 0.013 0.007 198.4 86: (ns/day) (hour/ns) -86: Performance: 26.142 0.918 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 222.517 0.108 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209870,14 +209347,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.107 0.054 199.7 +86: Time: 0.016 0.008 199.5 86: (ns/day) (hour/ns) -86: Performance: 27.287 0.880 +86: Performance: 188.836 0.127 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_10_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (159 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/10 (21 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_input.mdp]: @@ -209900,7 +209377,7 @@ 86: There were 2 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209931,10 +209408,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.048 0.024 199.5 +86: Time: 0.013 0.007 198.5 86: (ns/day) (hour/ns) -86: Performance: 60.787 0.395 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 216.267 0.111 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -209952,14 +209429,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.126 0.063 199.5 +86: Time: 0.017 0.008 199.5 86: (ns/day) (hour/ns) -86: Performance: 23.197 1.035 +86: Performance: 177.293 0.135 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_11_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (133 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/11 (21 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_input.mdp]: @@ -209979,7 +209456,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -210010,10 +209487,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.111 0.056 199.5 +86: Time: 0.011 0.005 198.2 86: (ns/day) (hour/ns) -86: Performance: 26.428 0.908 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 271.607 0.088 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -210031,14 +209508,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.113 0.057 199.7 +86: Time: 0.016 0.008 199.5 86: (ns/day) (hour/ns) -86: Performance: 25.858 0.928 +86: Performance: 178.729 0.134 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_12_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (158 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/12 (20 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_input.mdp]: @@ -210058,7 +209535,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -210089,10 +209566,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.094 0.047 199.3 +86: Time: 0.013 0.007 198.5 86: (ns/day) (hour/ns) -86: Performance: 31.004 0.774 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 221.127 0.109 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -210110,14 +209587,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.082 0.041 199.5 +86: Time: 0.016 0.008 199.5 86: (ns/day) (hour/ns) -86: Performance: 35.852 0.669 +86: Performance: 187.640 0.128 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_13_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (140 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/13 (20 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_input.mdp]: @@ -210145,7 +209622,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -210176,10 +209653,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.079 0.040 199.4 +86: Time: 0.013 0.006 199.0 86: (ns/day) (hour/ns) -86: Performance: 36.986 0.649 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 230.096 0.104 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -210197,14 +209674,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.110 0.055 199.6 +86: Time: 0.018 0.009 199.6 86: (ns/day) (hour/ns) -86: Performance: 26.551 0.904 +86: Performance: 161.011 0.149 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_14_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (134 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/14 (22 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_input.mdp]: @@ -210224,7 +209701,7 @@ 86: Number of degrees of freedom in T-Coupling group System is 33.00 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -210255,10 +209732,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.092 0.046 199.5 +86: Time: 0.012 0.006 198.3 86: (ns/day) (hour/ns) -86: Performance: 31.900 0.752 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 247.582 0.097 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 100, rlist from 0.703 to 0.752 86: @@ -210275,18 +209752,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 15 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.107 0.054 199.7 +86: Time: 0.015 0.008 199.4 86: (ns/day) (hour/ns) -86: Performance: 27.433 0.875 +86: Performance: 194.304 0.124 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_15_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (121 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/15 (20 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_input.mdp]: @@ -210313,7 +209787,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -210345,10 +209819,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.247 0.624 200.0 +86: Time: 0.014 0.007 198.3 86: (ns/day) (hour/ns) -86: Performance: 2.355 10.189 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 208.206 0.115 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -210365,14 +209839,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.077 1.038 200.0 +86: Time: 0.025 0.012 199.6 86: (ns/day) (hour/ns) -86: Performance: 1.415 16.967 +86: Performance: 117.665 0.204 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_16_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (3561 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/16 (287 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_input.mdp]: @@ -210399,7 +209873,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -210431,10 +209905,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.227 0.614 200.0 +86: Time: 0.015 0.008 198.4 86: (ns/day) (hour/ns) -86: Performance: 2.394 10.026 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 188.380 0.127 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -210450,17 +209924,15 @@ 86: 86: Writing final coordinates. 86: -86: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.071 1.036 200.0 +86: Time: 0.023 0.011 199.6 86: (ns/day) (hour/ns) -86: Performance: 1.418 16.927 +86: Performance: 128.047 0.187 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_17_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (3699 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/17 (285 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_input.mdp]: @@ -210495,7 +209967,7 @@ 86: There were 4 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -210527,10 +209999,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.383 0.192 199.8 +86: Time: 0.014 0.007 198.4 86: (ns/day) (hour/ns) -86: Performance: 7.658 3.134 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 201.518 0.119 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -210547,16 +210019,16 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.167 0.084 199.7 +86: Time: 0.022 0.011 199.6 86: (ns/day) (hour/ns) -86: Performance: 17.515 1.370 +86: Performance: 134.174 0.179 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_18_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (2730 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/18 (279 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (8 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/19 (0 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_input.mdp]: @@ -210578,7 +210050,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210611,10 +210083,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.111 0.056 199.2 +86: Time: 0.018 0.009 199.1 86: (ns/day) (hour/ns) -86: Performance: 26.462 0.907 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 165.719 0.145 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210632,14 +210104,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.078 0.039 199.1 +86: Time: 0.035 0.018 199.7 86: (ns/day) (hour/ns) -86: Performance: 37.497 0.640 +86: Performance: 83.050 0.289 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_20_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (2094 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/20 (294 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_input.mdp]: @@ -210661,7 +210133,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210694,10 +210166,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.063 0.031 198.7 +86: Time: 0.022 0.011 198.9 86: (ns/day) (hour/ns) -86: Performance: 46.658 0.514 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 130.701 0.184 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210715,14 +210187,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.120 0.060 199.7 +86: Time: 0.023 0.012 199.5 86: (ns/day) (hour/ns) -86: Performance: 24.388 0.984 +86: Performance: 126.304 0.190 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_21_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (1747 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/21 (297 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_input.mdp]: @@ -210752,7 +210224,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210785,10 +210257,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.118 0.059 199.5 +86: Time: 0.015 0.008 198.5 86: (ns/day) (hour/ns) -86: Performance: 24.817 0.967 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 191.626 0.125 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210806,14 +210278,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.424 0.212 199.9 +86: Time: 0.026 0.013 199.5 86: (ns/day) (hour/ns) -86: Performance: 6.922 3.467 +86: Performance: 112.972 0.212 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_22_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (2578 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/22 (291 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_input.mdp]: @@ -210835,7 +210307,7 @@ 86: 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210867,13 +210339,11 @@ 86: 86: Writing final coordinates. 86: -86: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -86: 86: Core t (s) Wall t (s) (%) -86: Time: 3.403 1.702 200.0 +86: Time: 0.013 0.007 198.3 86: (ns/day) (hour/ns) -86: Performance: 0.863 27.805 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 225.539 0.106 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210891,14 +210361,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.087 0.044 199.6 +86: Time: 0.025 0.012 199.5 86: (ns/day) (hour/ns) -86: Performance: 33.639 0.713 +86: Performance: 117.929 0.204 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_23_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (2978 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/23 (286 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_input.mdp]: @@ -210928,7 +210398,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210961,10 +210431,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.101 0.050 199.3 +86: Time: 0.014 0.007 198.5 86: (ns/day) (hour/ns) -86: Performance: 29.128 0.824 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 209.316 0.115 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -210982,14 +210452,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.126 0.063 199.5 +86: Time: 0.018 0.009 199.1 86: (ns/day) (hour/ns) -86: Performance: 23.267 1.032 +86: Performance: 162.785 0.147 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_24_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (2146 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/24 (289 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_input.mdp]: @@ -211019,7 +210489,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211052,10 +210522,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.536 0.768 199.9 +86: Time: 0.019 0.010 198.8 86: (ns/day) (hour/ns) -86: Performance: 1.912 12.553 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 150.112 0.160 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211073,14 +210543,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.189 1.095 200.0 +86: Time: 0.027 0.013 199.5 86: (ns/day) (hour/ns) -86: Performance: 1.342 17.888 +86: Performance: 109.773 0.219 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_25_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (3767 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/25 (290 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_input.mdp]: @@ -211116,7 +210586,7 @@ 86: There were 3 NOTEs 86: 86: There were 2 WARNINGs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211149,10 +210619,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 1.882 0.941 200.0 +86: Time: 0.015 0.008 198.5 86: (ns/day) (hour/ns) -86: Performance: 1.560 15.381 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 190.719 0.126 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211170,14 +210640,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 2.849 1.425 200.0 +86: Time: 0.028 0.014 199.6 86: (ns/day) (hour/ns) -86: Performance: 1.031 23.280 +86: Performance: 104.210 0.230 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_26_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (4706 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/26 (288 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_input.mdp]: @@ -211207,7 +210677,7 @@ 86: There were 3 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211240,10 +210710,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.472 0.236 199.9 +86: Time: 0.017 0.008 198.7 86: (ns/day) (hour/ns) -86: Performance: 6.214 3.862 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 174.600 0.137 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211261,14 +210731,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.095 0.048 199.5 +86: Time: 0.018 0.009 199.3 86: (ns/day) (hour/ns) -86: Performance: 30.864 0.778 +86: Performance: 164.462 0.146 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_27_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (2746 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/27 (289 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_input.mdp]: @@ -211295,7 +210765,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211328,10 +210798,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.060 0.030 199.3 +86: Time: 0.016 0.008 198.7 86: (ns/day) (hour/ns) -86: Performance: 48.757 0.492 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 178.703 0.134 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211349,14 +210819,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.121 0.061 199.7 +86: Time: 0.025 0.012 199.5 86: (ns/day) (hour/ns) -86: Performance: 24.219 0.991 +86: Performance: 118.986 0.202 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_28_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (2209 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/28 (289 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_input.mdp]: @@ -211383,7 +210853,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211415,14 +210885,11 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 11 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.316 0.158 199.8 +86: Time: 0.020 0.010 198.9 86: (ns/day) (hour/ns) -86: Performance: 9.276 2.587 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 145.064 0.165 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211439,18 +210906,15 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 18 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.227 0.114 199.8 +86: Time: 0.024 0.012 199.4 86: (ns/day) (hour/ns) -86: Performance: 12.902 1.860 +86: Performance: 124.006 0.194 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_29_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (2554 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/29 (283 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_input.mdp]: @@ -211485,7 +210949,7 @@ 86: There were 4 NOTEs 86: 86: There was 1 WARNING -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211518,10 +210982,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.129 0.065 199.6 +86: Time: 0.015 0.008 198.6 86: (ns/day) (hour/ns) -86: Performance: 22.672 1.059 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 191.127 0.126 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211539,14 +211003,14 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.263 0.131 199.9 +86: Time: 0.026 0.013 199.5 86: (ns/day) (hour/ns) -86: Performance: 11.176 2.147 +86: Performance: 110.790 0.217 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_30_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (2724 ms) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/30 (288 ms) 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 86: 86: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_input.mdp]: @@ -211573,7 +211037,7 @@ 86: 86: 86: There were 4 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211606,10 +211070,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.100 0.050 199.4 +86: Time: 0.022 0.011 199.0 86: (ns/day) (hour/ns) -86: Performance: 29.401 0.816 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 134.664 0.178 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Changing nstlist from 8 to 20, rlist from 0.764 to 0.88 86: @@ -211627,15 +211091,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.144 0.072 199.6 +86: Time: 0.027 0.014 199.5 86: (ns/day) (hour/ns) -86: Performance: 20.353 1.179 +86: Performance: 108.360 0.221 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacy_SimulatorComparisonTest_WithinTolerances_31_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (2544 ms) -86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (45647 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest.WithinTolerances/31 (292 ms) +86: [----------] 32 tests from SimulatorsAreEquivalentDefaultLegacy/SimulatorComparisonTest (4682 ms total) 86: 86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 @@ -211664,7 +211128,7 @@ 86: 2 3 5 1.112 nm 1.000 nm 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -211696,10 +211160,10 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.136 0.068 199.7 +86: Time: 0.023 0.012 199.5 86: (ns/day) (hour/ns) -86: Performance: 21.554 1.113 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 127.419 0.188 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -211716,15 +211180,15 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.116 0.058 199.3 +86: Time: 0.022 0.011 199.0 86: (ns/day) (hour/ns) -86: Performance: 25.341 0.947 +86: Performance: 130.369 0.184 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultModularPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (195 ms) -86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (195 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest.WithinTolerances/0 (30 ms) +86: [----------] 1 test from SimulatorsAreEquivalentDefaultModularPull/SimulatorComparisonTest (30 ms total) 86: 86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest 86: [ RUN ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 @@ -211753,7 +211217,7 @@ 86: 2 3 5 1.112 nm 1.000 nm 86: 86: There were 3 NOTEs -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -211784,13 +211248,11 @@ 86: 86: Writing final coordinates. 86: -86: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.264 0.132 199.6 +86: Time: 0.042 0.021 199.5 86: (ns/day) (hour/ns) -86: Performance: 11.090 2.164 -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Performance: 69.888 0.343 +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI thread @@ -211806,24 +211268,21 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 18 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.321 0.161 199.8 +86: Time: 0.030 0.015 199.6 86: (ns/day) (hour/ns) -86: Performance: 9.147 2.624 +86: Performance: 99.379 0.242 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim2.edr as double precision energy file 86: Opened /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/SimulatorsAreEquivalentDefaultLegacyPull_SimulatorComparisonTest_WithinTolerances_0_sim1.edr as double precision energy file 86: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 86: -86: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (432 ms) -86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (432 ms total) +86: [ OK ] SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest.WithinTolerances/0 (44 ms) +86: [----------] 1 test from SimulatorsAreEquivalentDefaultLegacyPull/SimulatorComparisonTest (44 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 94 tests from 4 test suites ran. (78175 ms total) +86: [==========] 94 tests from 4 test suites ran. (12153 ms total) 86: [ PASSED ] 94 tests. -86/87 Test #86: MdrunSimulatorComparison .................. Passed 78.29 sec +86/87 Test #86: MdrunSimulatorComparison .................. Passed 12.17 sec test 87 Start 87: MdrunVirtualSiteTests @@ -211864,7 +211323,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -211892,24 +211351,24 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 5.1%. +87: Average load imbalance: 0.6%. 87: The balanceable part of the MD step is 42%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 2.1%. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: -87: NOTE: 50 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.093 0.047 199.3 +87: Time: 0.017 0.009 198.9 87: (ns/day) (hour/ns) -87: Performance: 16.706 1.437 +87: Performance: 90.791 0.264 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: trr version: GMX_trn_file (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (129 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -211935,7 +211394,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -211963,23 +211422,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 8.2%. -87: The balanceable part of the MD step is 36%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.0%. +87: Average load imbalance: 0.7%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.3%. 87: 87: -87: NOTE: 59 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.062 0.031 197.4 +87: Time: 0.018 0.009 198.8 87: (ns/day) (hour/ns) -87: Performance: 24.899 0.964 +87: Performance: 87.776 0.273 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (106 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: @@ -212006,7 +211465,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -212034,23 +211493,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 9.8%. -87: The balanceable part of the MD step is 35%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 3.5%. +87: Average load imbalance: 0.4%. +87: The balanceable part of the MD step is 41%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 0.2%. 87: 87: 87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.043 0.021 198.9 +87: Time: 0.015 0.008 198.6 87: (ns/day) (hour/ns) -87: Performance: 36.207 0.663 +87: Performance: 101.077 0.237 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (89 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (14 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: @@ -212077,7 +211536,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212111,18 +211570,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 61 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.056 0.028 198.8 +87: Time: 0.012 0.006 198.2 87: (ns/day) (hour/ns) -87: Performance: 27.560 0.871 +87: Performance: 132.576 0.181 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (136 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: @@ -212149,7 +211608,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212183,18 +211642,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 52 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.094 0.047 198.7 +87: Time: 0.011 0.005 198.1 87: (ns/day) (hour/ns) -87: Performance: 16.374 1.466 +87: Performance: 143.136 0.168 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (192 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (15 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: @@ -212221,7 +211680,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212255,18 +211714,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 44 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.070 0.035 198.9 +87: Time: 0.014 0.007 198.5 87: (ns/day) (hour/ns) -87: Performance: 22.245 1.079 +87: Performance: 109.900 0.218 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (189 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: @@ -212298,7 +211757,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212332,18 +211791,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 51 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.085 0.043 199.2 +87: Time: 0.015 0.008 198.7 87: (ns/day) (hour/ns) -87: Performance: 18.242 1.316 +87: Performance: 101.539 0.236 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (175 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (18 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -212375,7 +211834,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212409,18 +211868,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 64 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.089 0.046 192.6 +87: Time: 0.014 0.007 198.6 87: (ns/day) (hour/ns) -87: Performance: 16.923 1.418 +87: Performance: 108.317 0.222 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (103 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (17 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -212452,7 +211911,7 @@ 87: 87: 87: There were 5 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212486,18 +211945,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 45 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.054 0.027 199.0 +87: Time: 0.016 0.008 198.7 87: (ns/day) (hour/ns) -87: Performance: 28.899 0.830 +87: Performance: 94.752 0.253 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (85 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (18 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: @@ -212524,7 +211983,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -212552,23 +212011,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.6%. -87: The balanceable part of the MD step is 5%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: Average load imbalance: 2.3%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 1.0%. 87: 87: -87: NOTE: 40 % of the run time was spent communicating energies, +87: NOTE: 46 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.083 0.042 199.6 +87: Time: 0.012 0.006 198.5 87: (ns/day) (hour/ns) -87: Performance: 18.716 1.282 +87: Performance: 127.082 0.189 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (90 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (11 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -212594,7 +212053,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Update groups can not be used for this system because an incompatible virtual site type is used @@ -212622,23 +212081,23 @@ 87: 87: Dynamic load balancing report: 87: DLB was off during the run due to low measured imbalance. -87: Average load imbalance: 0.4%. -87: The balanceable part of the MD step is 6%, load imbalance is computed from this. -87: Part of the total run time spent waiting due to load imbalance: 0.0%. +87: Average load imbalance: 6.4%. +87: The balanceable part of the MD step is 45%, load imbalance is computed from this. +87: Part of the total run time spent waiting due to load imbalance: 2.9%. 87: 87: -87: NOTE: 69 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.122 0.061 199.3 +87: Time: 0.015 0.007 198.6 87: (ns/day) (hour/ns) -87: Performance: 12.727 1.886 +87: Performance: 106.084 0.226 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (142 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (13 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 @@ -212667,7 +212126,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212701,18 +212160,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.119 0.060 199.5 +87: Time: 0.018 0.009 198.8 87: (ns/day) (hour/ns) -87: Performance: 13.056 1.838 +87: Performance: 86.461 0.278 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (139 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (18 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -212739,7 +212198,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212773,18 +212232,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.090 0.045 199.4 +87: Time: 0.017 0.008 198.8 87: (ns/day) (hour/ns) -87: Performance: 17.316 1.386 +87: Performance: 92.305 0.260 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (132 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (18 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -212813,7 +212272,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212847,18 +212306,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 51 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.078 0.039 199.2 +87: Time: 0.026 0.013 199.2 87: (ns/day) (hour/ns) -87: Performance: 19.795 1.212 +87: Performance: 59.202 0.405 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (154 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (22 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -212885,7 +212344,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212919,18 +212378,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 61 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.087 0.044 199.4 +87: Time: 0.015 0.008 198.6 87: (ns/day) (hour/ns) -87: Performance: 17.732 1.353 +87: Performance: 103.513 0.232 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (112 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (19 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 @@ -212959,7 +212418,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -212993,22 +212452,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 28 % of the run time was spent in domain decomposition, -87: 0 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: -87: NOTE: 34 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.086 0.043 199.5 +87: Time: 0.014 0.007 198.7 87: (ns/day) (hour/ns) -87: Performance: 18.006 1.333 +87: Performance: 111.081 0.216 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (116 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (16 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -213035,7 +212490,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -213069,18 +212524,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 64 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.107 0.054 199.1 +87: Time: 0.017 0.009 198.9 87: (ns/day) (hour/ns) -87: Performance: 14.504 1.655 +87: Performance: 91.017 0.264 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (735 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (18 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -213107,7 +212562,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 50, rlist from 0.713 to 0.805 87: @@ -213141,18 +212596,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 26 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.119 0.060 199.5 +87: Time: 0.018 0.009 199.0 87: (ns/day) (hour/ns) -87: Performance: 13.068 1.837 +87: Performance: 86.937 0.276 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (148 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (19 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -213191,7 +212646,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 87: @@ -213229,14 +212684,14 @@ 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.072 0.036 199.4 +87: Time: 0.024 0.012 199.2 87: (ns/day) (hour/ns) -87: Performance: 21.601 1.111 +87: Performance: 64.370 0.373 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (148 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (27 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -213263,7 +212718,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 87: @@ -213297,18 +212752,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 48 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.093 0.047 199.1 +87: Time: 0.025 0.012 199.2 87: (ns/day) (hour/ns) -87: Performance: 16.622 1.444 +87: Performance: 63.114 0.380 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (209 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (27 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 87: 87: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -213335,7 +212790,7 @@ 87: 87: 87: There were 4 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Changing nstlist from 8 to 100, rlist from 0.729 to 0.81 87: @@ -213369,18 +212824,18 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 49 % of the run time was spent communicating energies, +87: NOTE: 47 % of the run time was spent communicating energies, 87: you might want to increase some nst* mdp options 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.086 0.043 199.4 +87: Time: 0.015 0.007 198.6 87: (ns/day) (hour/ns) -87: Performance: 18.101 1.326 +87: Performance: 106.326 0.226 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: Reading file /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (double precision) 87: 87: Reading virtual site types... -87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (174 ms) +87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (22 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -213393,28 +212848,28 @@ 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 87: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 87: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (3516 ms total) +87: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (387 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 37 tests from 2 test suites ran. (3729 ms total) +87: [==========] 37 tests from 2 test suites ran. (413 ms total) 87: [ PASSED ] 37 tests. -87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 3.79 sec +87/87 Test #87: MdrunVirtualSiteTests ..................... Passed 0.43 sec 100% tests passed, 0 tests failed out of 87 Label Time Summary: -GTest = 1361.16 sec*proc (85 tests) -IntegrationTest = 758.24 sec*proc (28 tests) -MpiTest = 853.18 sec*proc (21 tests) -QuickGpuTest = 190.02 sec*proc (20 tests) -SlowGpuTest = 1082.48 sec*proc (14 tests) -SlowTest = 579.08 sec*proc (13 tests) -UnitTest = 23.84 sec*proc (44 tests) +GTest = 211.40 sec*proc (85 tests) +IntegrationTest = 101.08 sec*proc (28 tests) +MpiTest = 120.65 sec*proc (21 tests) +QuickGpuTest = 22.33 sec*proc (20 tests) +SlowGpuTest = 168.87 sec*proc (14 tests) +SlowTest = 106.72 sec*proc (13 tests) +UnitTest = 3.59 sec*proc (44 tests) -Total Test time (real) = 723.81 sec +Total Test time (real) = 125.43 sec touch build-basic dh_testdir -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.4/build/mpi/lib /usr/bin/make -j20 -C build/mpi +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.4/build/mpi/lib /usr/bin/make -j42 -C build/mpi make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -213423,191 +212878,191 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d 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src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c 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'/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp -[ 0%] Built target release-version-info -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +cd 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make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/lock.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp cd 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/warnmalloc.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc2.c +[ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_meta.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_meta.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_restraint.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 2%] Built target scanner cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_rotations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_rotations.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_volmaps.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvardeps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvardeps.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvargrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/treesupport.cpp.o -MF CMakeFiles/options.dir/treesupport.cpp.o.d -o CMakeFiles/options.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/treesupport.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 2%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 2%] Built target linearalgebra cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_volmaps.cpp +[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvartypes.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 2%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 2%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 4%] Built target tng_io_obj cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 4%] Built target tng_io_obj +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 4%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 4%] Built target pulling @@ -213619,22 +213074,22 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/checkpointhelper.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/compositesimulatorelement.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/resourcedivision.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/energydata.cpp.o -MF CMakeFiles/modularsimulator.dir/energydata.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 8%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/topologyholder.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/trajectoryelement.cpp -[ 8%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 8%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 8%] Built target taskassignment +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 11%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -213691,15 +213146,6 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include 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/build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/init.cpp -In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.4/build/mpi/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.11.0" - | ^~~~~~~~~~~~~ -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.11.2" - | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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-DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp @@ -213720,9 +213166,17 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringutil.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/sysinfo.cpp +In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.4/build/mpi/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.11.0" + | ^~~~~~~~~~~~~ +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.11.2" + | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/txtdump.cpp @@ -213763,6 +213217,7 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS 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/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombLB_F.cpp @@ -214478,57 +213933,57 @@ [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f 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-I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particlesequencer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 95%] Built target gmx -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/virials.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/calculator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/setup.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi.so.0 -o ../../lib/libgmxapi_mpi.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi.so.0.4.0 ../../lib/libgmxapi_mpi.so.0 ../../lib/libgmxapi_mpi.so @@ -214537,19 +213992,19 @@ /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/sessionresources.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/launch_0_2_1.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/launch_0_2_1.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/module.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/module.cpp -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_context.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/export_context.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -MF CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o.d -o CMakeFiles/gmxapi_extension_resources.dir/sessionresources.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/sessionresources.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/export_system.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/export_tprfile.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/export_tprfile.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=0 -D_gmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/src/cpp -I/usr/lib/python3/dist-packages/mpi4py/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /usr/include/python3.12 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -flto -fno-fat-lto-objects -MD -MT python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -MF CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o.d -o CMakeFiles/_gmxapi.dir/src/cpp/gmxpy_exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp @@ -214572,11 +214027,11 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -MF CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o.d -o CMakeFiles/gmxapi_extension_ensemblepotential.dir/ensemblepotential.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/ensemblepotential.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp && /usr/bin/mpicxx -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fvisibility=hidden -MD -MT python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -MF CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o.d -o CMakeFiles/gmxapi_extension_test.dir/nullpotential.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp/nullpotential.cpp /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi/src/cpp/gmxpy_exceptions.cpp: In lambda function: @@ -214657,7 +214112,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -j20 -C build/mpi-dp +/usr/bin/make -j42 -C build/mpi-dp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2024.4/build/mpi-dp//CMakeFiles/progress.marks @@ -214665,194 +214120,196 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs 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/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/parser.cpp.o -MF CMakeFiles/scanner.dir/parser.cpp.o.d -o CMakeFiles/scanner.dir/parser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/parser.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_malloc.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis 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src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/lock.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/pthreads.cpp.o -c 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'/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/bwlzh.c.o.d -o 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+make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT 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PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration 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-I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar_neuralnetworkcompute.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar_neuralnetworkcompute.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/errhandler.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/errhandler.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/tmpi_malloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/tmpi_malloc.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-unused -Wno-unused-parameter -Wno-missing-declarations -Wno-null-conversion -MD -MT src/gromacs/selection/CMakeFiles/scanner.dir/scanner.cpp.o -MF CMakeFiles/scanner.dir/scanner.cpp.o.d -o CMakeFiles/scanner.dir/scanner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/scanner.cpp +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -MF CMakeFiles/linearalgebra.dir/eigensolver.cpp.o.d -o CMakeFiles/linearalgebra.dir/eigensolver.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/eigensolver.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/atomic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/atomic.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/lock.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/lock.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/energyanalysis && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H 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src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/energyterm.cpp.o -MF CMakeFiles/energyanalysis.dir/energyterm.cpp.o.d -o CMakeFiles/energyanalysis.dir/energyterm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/energyterm.cpp -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractoption.cpp.o -MF CMakeFiles/options.dir/abstractoption.cpp.o.d -o CMakeFiles/options.dir/abstractoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractoption.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvar.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/abstractsection.cpp.o -MF CMakeFiles/options.dir/abstractsection.cpp.o.d -o CMakeFiles/options.dir/abstractsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/abstractsection.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem 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-fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c -[ 2%] Built target thread_mpi -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_abf.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsection.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 0%] Built target release-version-info +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC 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-Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/mtf.c -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 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src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram_reweight_amd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram_reweight_amd.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT 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src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/warnmalloc.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/warnmalloc.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/widemuldiv.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/widemuldiv.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc2.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc2.c +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 2%] Built target thread_mpi cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/xtc3.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/xtc3.c cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/tng_io.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/tng_io.c -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -MF CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o.d -o CMakeFiles/linearalgebra.dir/gmx_arpack.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/gmx_arpack.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/legacymodules.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoption.cpp.o -MF CMakeFiles/options.dir/filenameoption.cpp.o.d -o CMakeFiles/options.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoption.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/filenameoptionmanager.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicc -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/lib/md5.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/lib/md5.c -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 2%] Built target gmx_objlib -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsassigner.cpp.o -MF CMakeFiles/options.dir/optionsassigner.cpp.o.d -o CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsection.cpp.o -MF CMakeFiles/options.dir/optionsection.cpp.o.d -o CMakeFiles/options.dir/optionsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsection.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 2%] Built target mdrun_objlib -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_alb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_alb.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/optionsvisitor.cpp.o -MF CMakeFiles/options.dir/optionsvisitor.cpp.o.d -o CMakeFiles/options.dir/optionsvisitor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsvisitor.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 2%] Built target lmfit_objlib -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT 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CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarmodule.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 2%] Built target gmx_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparams.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparams.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarparse.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarparse.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 2%] Built target lmfit_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_io.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_replicas.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_replicas.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 6%] Built target tng_io_obj -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp +[ 2%] Built target energyanalysis cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_system.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_volmaps.cpp +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 2%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvars_memstream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_bias.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_colvar.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvartypes.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fopenmp -fopenmp -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 8%] Built target options +[ 4%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull.cpp.o -MF CMakeFiles/pulling.dir/pull.cpp.o.d -o CMakeFiles/pulling.dir/pull.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -MF CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o.d -o CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 10%] Built target pulling +[ 4%] Built target scanner +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 6%] Built target tng_io_obj +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 8%] Built target options +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 12%] Built target colvars_objlib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 14%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -214860,20 +214317,20 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/decidegpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidegpuusage.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -MF CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o.d -o CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/decidesimulationworkload.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -MF CMakeFiles/taskassignment.dir/findallgputasks.cpp.o.d -o CMakeFiles/taskassignment.dir/findallgputasks.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/findallgputasks.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -MF CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o.d -o CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/reportgpuusage.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/checkpointhelper.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -MF CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/compositesimulatorelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/compositesimulatorelement.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/resourcedivision.cpp.o -MF CMakeFiles/taskassignment.dir/resourcedivision.cpp.o.d -o 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/taskassignment.cpp.o -MF CMakeFiles/taskassignment.dir/taskassignment.cpp.o.d -o CMakeFiles/taskassignment.dir/taskassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/taskassignment.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -MF CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o.d -o CMakeFiles/modularsimulator.dir/computeglobalselement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/computeglobalselement.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/taskassignment && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/usergpuids.cpp.o -MF CMakeFiles/taskassignment.dir/usergpuids.cpp.o.d -o CMakeFiles/taskassignment.dir/usergpuids.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/usergpuids.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -MF CMakeFiles/modularsimulator.dir/constraintelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/constraintelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/constraintelement.cpp @@ -214884,8 +214341,6 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -MF CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o.d -o CMakeFiles/modularsimulator.dir/freeenergyperturbationdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/freeenergyperturbationdata.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -MF CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o.d -o CMakeFiles/modularsimulator.dir/modularsimulator.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/modularsimulator.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 14%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/mttk.cpp.o -MF CMakeFiles/modularsimulator.dir/mttk.cpp.o.d -o CMakeFiles/modularsimulator.dir/mttk.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/mttk.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp @@ -214897,11 +214352,11 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/simulatoralgorithm.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/statepropagatordata.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/topologyholder.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/trajectoryelement.cpp -[ 14%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/modularsimulator && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -fopenmp -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 14%] Built target taskassignment +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' [ 16%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -214933,15 +214388,6 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -MF CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/gmxomp.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/gmxomp.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -MF CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/ikeyvaluetreeerror.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/ikeyvaluetreeerror.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/init.cpp.o -MF CMakeFiles/libgromacs.dir/utility/init.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/init.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/init.cpp -In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: -/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined - 73 | #define HWLOC_VERSION "2.11.0" - | ^~~~~~~~~~~~~ -In file included from /usr/include/hwloc.h:56, - from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:62: -/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition - 15 | #define HWLOC_VERSION "2.11.2" - | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -MF CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/inmemoryserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/inmemoryserializer.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -MF CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/int64_to_int.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/int64_to_int.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -MF CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/keyvaluetree.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/keyvaluetree.cpp @@ -214959,12 +214405,20 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -MF CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/programcontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/programcontext.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -MF CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/smalloc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/smalloc.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strconvert.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/strconvert.cpp -cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -MF CMakeFiles/libgromacs.dir/utility/strdb.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/strdb.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/strdb.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringstream.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringstream.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include 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-funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -MF CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/stringutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include 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-O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sycl_version_information.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/sycl_version_information.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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/build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -MF CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/sysinfo.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/sysinfo.cpp +In file included from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:87: +/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include/buildinfo.h:73:9: warning: "HWLOC_VERSION" redefined + 73 | #define HWLOC_VERSION "2.11.0" + | ^~~~~~~~~~~~~ +In file included from /usr/include/hwloc.h:56, + from /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/binaryinformation.cpp:62: +/usr/include/x86_64-linux-gnu/hwloc/autogen/config.h:15:9: note: this is the location of the previous definition + 15 | #define HWLOC_VERSION "2.11.2" + | ^~~~~~~~~~~~~ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include 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-fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textreader.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textreader.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/textreader.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -MF CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/textwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/textwriter.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -MF CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o.d -o CMakeFiles/libgromacs.dir/utility/txtdump.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/txtdump.cpp @@ -215002,6 +214456,7 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VF.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJPSw_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_F.cpp +cc1plus: note: unrecognized command-line option '-Wno-cast-function-type-strict' may have been intended to silence earlier diagnostics cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VF.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecEw_VdwLJ_VgrpF.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/mpi-dp/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -MF CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o.d -o CMakeFiles/libgromacs.dir/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/kernels_simd_4xm/kernel_ElecQSTabTwinCut_VdwLJCombGeom_F.cpp @@ -215728,49 +215183,49 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/exceptions.cpp +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/gmxapi.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/resourceassignment.cpp make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/box.cpp.o -MF CMakeFiles/nblib.dir/box.cpp.o.d -o CMakeFiles/nblib.dir/box.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/box.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/context.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/context.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/context.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/context.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -MF CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o.d -o CMakeFiles/nblib.dir/gmxcalculatorcpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/gmxcalculatorcpu.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/integrator.cpp.o -MF CMakeFiles/nblib.dir/integrator.cpp.o.d -o CMakeFiles/nblib.dir/integrator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/integrator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/exceptions.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/gmxapi.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast 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-DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/md.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/md.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/md.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -MF CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o.d -o CMakeFiles/nblib.dir/nbnxmsetuphelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/nbnxmsetuphelpers.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particlesequencer.cpp.o -MF CMakeFiles/nblib.dir/particlesequencer.cpp.o.d -o CMakeFiles/nblib.dir/particlesequencer.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particlesequencer.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/particletype.cpp.o -MF CMakeFiles/nblib.dir/particletype.cpp.o.d -o CMakeFiles/nblib.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/particletype.cpp -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp -[ 95%] Built target gmx -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/simulationstate.cpp.o -MF CMakeFiles/nblib.dir/simulationstate.cpp.o.d -o CMakeFiles/nblib.dir/simulationstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/simulationstate.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topologyhelpers.cpp.o -MF CMakeFiles/nblib.dir/topologyhelpers.cpp.o.d -o CMakeFiles/nblib.dir/topologyhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topologyhelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/topology.cpp.o -MF CMakeFiles/nblib.dir/topology.cpp.o.d -o CMakeFiles/nblib.dir/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/topology.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/tpr.cpp.o -MF CMakeFiles/nblib.dir/tpr.cpp.o.d -o CMakeFiles/nblib.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tpr.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/virials.cpp.o -MF CMakeFiles/nblib.dir/virials.cpp.o.d -o CMakeFiles/nblib.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/virials.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/calculator.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/transformations.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/transformations.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/conversions.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/conversions.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -MF CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o.d -o CMakeFiles/nblib.dir/listed_forces/convertGmxToNblib.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/convertGmxToNblib.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib && /usr/bin/mpicxx -DGMX_DOUBLE=1 -DTMPI_USE_VISIBILITY -Dnblib_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -Wno-cast-function-type-strict -MD -MT api/nblib/CMakeFiles/nblib.dir/util/setup.cpp.o -MF CMakeFiles/nblib.dir/util/setup.cpp.o.d -o CMakeFiles/nblib.dir/util/setup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/setup.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx_mpi_d ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 95%] Built target gmx cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgmxapi_mpi_d.so.0 -o ../../lib/libgmxapi_mpi_d.so.0.4.0 CMakeFiles/gmxapi.dir/cpp/resourceassignment.cpp.o CMakeFiles/gmxapi.dir/cpp/context.cpp.o CMakeFiles/gmxapi.dir/cpp/exceptions.cpp.o CMakeFiles/gmxapi.dir/cpp/gmxapi.cpp.o CMakeFiles/gmxapi.dir/cpp/md.cpp.o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o CMakeFiles/gmxapi.dir/cpp/session.cpp.o CMakeFiles/gmxapi.dir/cpp/status.cpp.o CMakeFiles/gmxapi.dir/cpp/system.cpp.o CMakeFiles/gmxapi.dir/cpp/version.cpp.o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o ../../lib/libgromacs_mpi_d.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/gmxapi && /usr/bin/cmake -E cmake_symlink_library ../../lib/libgmxapi_mpi_d.so.0.4.0 ../../lib/libgmxapi_mpi_d.so.0 ../../lib/libgmxapi_mpi_d.so @@ -215788,13 +215243,13 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/argon-forces-integration.cpp /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -MF CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o.d -o CMakeFiles/methane-water-integration.dir/methane-water-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/methane-water-integration.cpp +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples && /usr/bin/mpicxx -DGMX_DOUBLE=1 -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/legacy/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fopenmp -MD -MT api/nblib/samples/CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -MF CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o.d -o CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/samples/argon-forces-integration.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples && /usr/bin/cmake -E cmake_link_script CMakeFiles/argon-forces-integration.dir/link.txt --verbose=1 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/argon-forces-integration.dir/argon-forces-integration.cpp.o" -o ../../../bin/argon-forces-integration ../../../lib/libnblib_gmx.so.0.1.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/mpi-dp/lib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -215806,7 +215261,7 @@ make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/mpi-dp/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.4/build/mpi/lib /usr/bin/make -j20 -C build/mpi tests +LD_LIBRARY_PATH=/build/reproducible-path/gromacs-2024.4/build/mpi/lib /usr/bin/make -j42 -C build/mpi tests make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -215819,123 +215274,123 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi 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'/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest-all.cc make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 0%] Built target scanner +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 0%] Built target release-version-info -[ 0%] Built target gmx_objlib -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -[ 1%] Built target thread_mpi make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -[ 1%] Built target linearalgebra -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 2%] Built target tng_io_obj -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest/CMakeFiles/gtest.dir/DependInfo.cmake "--color=" -[ 2%] Built target lmfit_objlib +make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +[ 0%] Built target lmfit_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 1%] Built target thread_mpi +[ 1%] Built target gmx_objlib +[ 1%] Built target scanner +[ 1%] Built target linearalgebra +[ 1%] Built target energyanalysis +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend +[ 1%] Built target mdrun_objlib +[ 2%] Built target tng_io_obj make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -Dgtest_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest.dir/src/gtest-all.cc.o -MF CMakeFiles/gtest.dir/src/gtest-all.cc.o.d -o CMakeFiles/gtest.dir/src/gtest-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest-all.cc +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 2%] Built target release-version-info +[ 2%] Built target options +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 2%] Built target energyanalysis make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 2%] Built target mdrun_objlib -[ 5%] Built target colvars_objlib -[ 5%] Built target options -[ 5%] Built target pulling -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 2%] Built target pulling +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" +[ 5%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -215961,10 +215416,10 @@ [ 55%] Built target libgromacs /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" @@ -215973,10 +215428,10 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 55%] Built target gmx -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[ 55%] Built target gmx +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -215984,11 +215439,11 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_spc2_water_box.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /build/reproducible-path/gromacs-2024.4/build/mpi/bin/gmx_mpi -quiet grompp -f /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests/grompp.mdp -c /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/spc2.gro -p /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/spc2.top [ 55%] Built target gmxapi @@ -215997,32 +215452,32 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" [ 57%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 58%] Built target gmxapi_extension_resources /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 58%] Built target methane-water-integration [ 58%] Built target argon-forces-integration +[ 58%] Built target methane-water-integration make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -216045,7 +215500,7 @@ There were 2 NOTEs -Setting the LD random seed to -46157825 +Setting the LD random seed to 1873278971 Generated 3 of the 3 non-bonded parameter combinations @@ -216078,13 +215533,13 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock/CMakeFiles/gmock.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest_main.cc -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make src/external/googletest/googlemock/CMakeFiles/gmock.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CAN_STREAM_RESULTS=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -D_GNU_SOURCE=1 -Dgmock_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -I/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -Wno-deprecated-copy -MD -MT src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o -MF CMakeFiles/gmock.dir/src/gmock-all.cc.o.d -o CMakeFiles/gmock.dir/src/gmock-all.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/src/gmock-all.cc +/usr/bin/make -f src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build.make src/external/googletest/googletest/CMakeFiles/gtest_main.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_CREATE_SHARED_LIBRARY=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -Dgtest_main_EXPORTS -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fPIC -Wall -Wshadow -Wno-error=dangling-else -DGTEST_HAS_PTHREAD=1 -fexceptions -Wextra -Wno-unused-parameter -Wno-missing-field-initializers -MD -MT src/external/googletest/googletest/CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -MF CMakeFiles/gtest_main.dir/src/gtest_main.cc.o.d -o CMakeFiles/gtest_main.dir/src/gtest_main.cc.o -c /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/src/gtest_main.cc cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_link_script CMakeFiles/gtest_main.dir/link.txt --verbose=1 /usr/bin/mpicxx -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libgtest_main.so.1.13.0 -o ../../../../lib/libgtest_main.so.1.13.0 CMakeFiles/gtest_main.dir/src/gtest_main.cc.o ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googletest && /usr/bin/cmake -E cmake_symlink_library ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so.1.13.0 ../../../../lib/libgtest_main.so @@ -216099,17 +215554,17 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -MF CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o.d -o CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests/test_histogram.cpp -/usr/bin/make -f python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build.make python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -I/build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests -I/build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fvisibility=hidden -MD -MT python_packaging/sample_restraint/tests/CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -MF CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o.d -o CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o -c /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/tests/test_bounding_restraint.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_histogram-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o" -o ../../../bin/gmxapi_extension_bounding-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/mpi/lib /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_histogram-test.dir/test_histogram.cpp.o" -o ../../../bin/gmxapi_extension_histogram-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 58%] Built target gmxapi_extension_histogram-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi_extension_bounding-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi_extension_bounding-test.dir/test_bounding_restraint.cpp.o" -o ../../../bin/gmxapi_extension_bounding-test ../../../lib/libgmxapi_extension_ensemblepotential.a ../../../lib/libgtest_main.so.1.13.0 ../../../lib/libgmxapi_extension_resources.a ../../../lib/libgmxapi_mpi.so.0.4.0 ../../../lib/libgtest.so.1.13.0 -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/mpi/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [ 58%] Built target gmxapi_extension_bounding-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/external/googletest/googlemock && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmock.dir/link.txt --verbose=1 @@ -216158,535 +215613,416 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/depend /usr/bin/make -f api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/build.make api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/depend /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib_test_infrastructure.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/depend +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend +/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/CMakeFiles/testutils-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/depend -/usr/bin/make -f src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build.make src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/build.make src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/CMakeFiles/utility-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxlib/nonbonded/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/testutils/tests/CMakeFiles/testutils-test.dir/build.make src/testutils/tests/CMakeFiles/testutils-test.dir/build -/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/depend +/usr/bin/make -f src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/testutils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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src/gromacs/gmxlib/nonbonded/tests/CMakeFiles/nonbonded-fep-test.dir/build +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make 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src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/depend +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" 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Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests/CMakeFiles/table-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend +/usr/bin/make -f src/gromacs/topology/tests/CMakeFiles/topology-test.dir/build.make src/gromacs/topology/tests/CMakeFiles/topology-test.dir/depend +/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend +/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend +/usr/bin/make -f src/gromacs/compat/tests/CMakeFiles/compat-test.dir/build.make src/gromacs/compat/tests/CMakeFiles/compat-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests 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'/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests 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src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -MF CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o.d -o CMakeFiles/utility-mpi-test.dir/physicalnodecommunicator_mpi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/physicalnodecommunicator_mpi.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src 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src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvars.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvars.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-test.dir/build +/usr/bin/make -f src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build.make src/gromacs/utility/tests/CMakeFiles/utility-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -MF CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o.d -o CMakeFiles/mdlib-test.dir/calc_verletbuf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/calc_verletbuf.cpp -/usr/bin/make -f src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build.make src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build.make src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build.make src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build.make src/gromacs/applied_forces/tests/CMakeFiles/applied_forces-test.dir/build +/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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'/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build.make src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/build -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-mpi-test.dir/__/unittest_main.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build.make src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/build.make src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends 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'/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build +/usr/bin/make -f src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build.make src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/build +/usr/bin/make -f src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build.make src/gromacs/fft/tests/CMakeFiles/fft-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 59%] Built target testutils-mpi-test -/usr/bin/make -f src/gromacs/domdec/tests/CMakeFiles/domdec-mpi-test.dir/build.make 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&& /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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cmake_link_script CMakeFiles/testutils-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/testutils-test.dir/interactivetest.cpp.o" "CMakeFiles/testutils-test.dir/refdata_tests.cpp.o" "CMakeFiles/testutils-test.dir/testasserts_tests.cpp.o" "CMakeFiles/testutils-test.dir/xvgtest_tests.cpp.o" "CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o" -o ../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib_test_infrastructure.dir/link.txt --verbose=1 -/usr/bin/ar qc ../../../lib/libnblib_test_infrastructure.a CMakeFiles/nblib_test_infrastructure.dir/testsystems.cpp.o CMakeFiles/nblib_test_infrastructure.dir/__/__/__/src/testutils/unittest_main.cpp.o -/usr/bin/ranlib ../../../lib/libnblib_test_infrastructure.a +/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build +/usr/bin/make -f 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build.make src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -MF CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/clfftinitializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/clfftinitializer.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 61%] Built target qmmm_applied_forces-test -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build.make src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/densityfitting/tests/densityfittingoptions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasgrid.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 61%] Built target domdec-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem 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"CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o" "CMakeFiles/colvars_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/colvars_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm ../../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-test.dir/hashedmap.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/listed_forces/tests/CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 64%] Built target density_fitting_applied_forces-test -/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" -[ 64%] Built target mdrunutility-test-shared -cd 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/ewald/tests/CMakeFiles/ewald-test.dir/pme.cpp.o -MF CMakeFiles/ewald-test.dir/pme.cpp.o.d -o CMakeFiles/ewald-test.dir/pme.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pme.cpp +/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 66%] Built target listed_forces-test -/usr/bin/make -f src/gromacs/options/tests/CMakeFiles/options-test.dir/build.make src/gromacs/options/tests/CMakeFiles/options-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd 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/build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build.make src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/build +/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests && 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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'/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build.make src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreetransform.cpp -/usr/bin/make -f src/gromacs/timing/tests/CMakeFiles/timing-test.dir/build.make src/gromacs/timing/tests/CMakeFiles/timing-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/timing/tests 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -MF CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o.d -o CMakeFiles/mdlib-test.dir/parrinellorahman.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/parrinellorahman.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/logger.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/dofit.cpp.o -MF CMakeFiles/math-test.dir/dofit.cpp.o.d -o CMakeFiles/math-test.dir/dofit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/dofit.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 66%] Built target awh-test -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build.make src/gromacs/pulling/tests/CMakeFiles/pull-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pulling/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/timing/tests/CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/timing-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/path.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 67%] Built target gpu_utils-test -/usr/bin/make -f src/gromacs/simd/tests/CMakeFiles/simd-test.dir/build.make src/gromacs/simd/tests/CMakeFiles/simd-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/mshift.cpp.o -MF CMakeFiles/pbcutil-test.dir/mshift.cpp.o.d -o CMakeFiles/pbcutil-test.dir/mshift.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/mshift.cpp -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build.make src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/compat/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/mp11.cpp.o -MF CMakeFiles/compat-test.dir/mp11.cpp.o.d -o CMakeFiles/compat-test.dir/mp11.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests/mp11.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxana/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxana/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxana/tests/CMakeFiles/gmxana-test.dir/entropy.cpp.o -MF CMakeFiles/gmxana-test.dir/entropy.cpp.o.d -o CMakeFiles/gmxana-test.dir/entropy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/tests/entropy.cpp -cd 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/compat/tests/CMakeFiles/compat-test.dir/pointers.cpp.o -MF CMakeFiles/compat-test.dir/pointers.cpp.o.d -o CMakeFiles/compat-test.dir/pointers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/compat/tests/pointers.cpp -cd 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../CMakeFiles/taskassignment.dir/decidesimulationworkload.cpp.o ../CMakeFiles/taskassignment.dir/findallgputasks.cpp.o ../CMakeFiles/taskassignment.dir/reportgpuusage.cpp.o ../CMakeFiles/taskassignment.dir/resourcedivision.cpp.o ../CMakeFiles/taskassignment.dir/taskassignment.cpp.o ../CMakeFiles/taskassignment.dir/usergpuids.cpp.o -o ../../../../bin/taskassignment-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoption.cpp.o -MF CMakeFiles/options-test.dir/filenameoption.cpp.o.d -o CMakeFiles/options-test.dir/filenameoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoption.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 68%] Built target taskassignment-test /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/device_availability.cpp.o -MF 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 59%] Built target testutils-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include 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'/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 59%] Built target utility-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genconf.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/densityfitting/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 59%] Built target timing-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/normaldistribution.cpp.o -MF CMakeFiles/random-test.dir/normaldistribution.cpp.o.d -o CMakeFiles/random-test.dir/normaldistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/normaldistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/tests/hostallocator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/domdec-mpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/domdec-mpi-test.dir/haloexchange_mpi.cpp.o" "CMakeFiles/domdec-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/domdec-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -lmuparser /usr/lib/x86_64-linux-gnu/libmuparser.so.2.3.4 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/compat/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/compat-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/compat-test.dir/mp11.cpp.o" "CMakeFiles/compat-test.dir/pointers.cpp.o" "CMakeFiles/compat-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/compat-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 59%] Built target domdec-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxlib/nonbonded/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxlib/nonbonded/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxlib/nonbonded/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernel_test.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/applied_forces-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/taskassignment/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/taskassignment/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/taskassignment/tests/CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/taskassignment-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/applied_forces-test.dir/electricfield.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmmforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmmforceprovider.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -P CMakeFiles/onlinehelp-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libonlinehelp-test-shared.a "CMakeFiles/onlinehelp-test-shared.dir/mock_helptopic.cpp.o" "CMakeFiles/onlinehelp-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +/usr/bin/ranlib ../../../../lib/libonlinehelp-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 62%] Built target onlinehelp-test-shared +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias.cpp.o -MF CMakeFiles/awh-test.dir/bias.cpp.o.d -o CMakeFiles/awh-test.dir/bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias.cpp +[ 62%] Built target applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/nbnxm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/nbnxm/tests/CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -MF CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o.d -o CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/tests/kernelsetup.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -P CMakeFiles/mdrunutility-test-shared.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrunutility-test-shared.dir/link.txt --verbose=1 +/usr/bin/ar qc ../../../../lib/libmdrunutility-test-shared.a "CMakeFiles/mdrunutility-test-shared.dir/threadaffinitytest.cpp.o" "CMakeFiles/mdrunutility-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o" +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/domdec/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/domdec/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/domdec/tests/CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/domdec-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/ranlib ../../../../lib/libmdrunutility-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/layouts.cpp.o -MF CMakeFiles/mdspan-test.dir/layouts.cpp.o.d -o CMakeFiles/mdspan-test.dir/layouts.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/tests/layouts.cpp +[ 62%] Built target mdrunutility-test-shared +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/pbcutil/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pbcutil/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/pbcutil/tests/CMakeFiles/pbcutil-test.dir/pbc.cpp.o -MF CMakeFiles/pbcutil-test.dir/pbc.cpp.o.d -o CMakeFiles/pbcutil-test.dir/pbc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/tests/pbc.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/ewald/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/ewald/tests/Testing/Temporary\" -DTEST_USES_DYNAMIC_REGISTRATION=true -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/testutils/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/densityfitting/tests/CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -MF CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o.d -o CMakeFiles/mdtypes-test.dir/checkpointdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/checkpointdata.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 63%] Built target pull-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -MF CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o.d -o CMakeFiles/mdrun_test_infrastructure.dir/simulatorcomparison.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/simulatorcomparison.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genion.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -MF CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o.d -o CMakeFiles/options-test.dir/filenameoptionmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/filenameoptionmanager.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 64%] Built target taskassignment-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -MF CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/pinnedmemorychecker.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/qmmm/tests/CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -MF CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o.d -o CMakeFiles/qmmm_applied_forces-test.dir/qmmm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/qmmm/tests/qmmm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -P CMakeFiles/nblib_test_infrastructure.dir/cmake_clean_target.cmake +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/qmmm/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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target nblib_test_infrastructure +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/tabulatednormaldistribution.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/fft-test.dir/fft.cpp.o" "CMakeFiles/fft-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/fft-test ../../../../lib/libtestutils.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/topology/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/idef.cpp.o -MF CMakeFiles/topology-test.dir/idef.cpp.o.d -o CMakeFiles/topology-test.dir/idef.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/idef.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/DependInfo.cmake "--color=" @@ -216694,8 +216030,26 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=1 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -MF CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o.d -o CMakeFiles/pdb2gmx1-test.dir/pdb2gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/testutils/tests/CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -MF CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o.d -o CMakeFiles/testutils-test.dir/__/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarspreprocessor.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarspreprocessor.cpp /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/DependInfo.cmake "--color=" @@ -216703,36 +216057,10 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/DependInfo.cmake "--color=" @@ -216740,13 +216068,48 @@ /usr/bin/make -f src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build.make src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx3-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/genion.cpp cd 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/build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/index.cpp.o -MF CMakeFiles/topology-test.dir/index.cpp.o.d -o CMakeFiles/topology-test.dir/index.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=0 -DCHARMM=0 -DGMX_DOUBLE=0 -DGROMOS=1 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/pdb2gmx2-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdspan/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdspan/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdspan/tests/CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdspan-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -MF CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o.d -o CMakeFiles/utility-test.dir/enumerationhelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/enumerationhelpers.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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../../../bin/testutils-test ../../../lib/libtestutils.a ../../../lib/libtestutils.a ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 64%] Built target pbcutil-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/repeatingsection.cpp.o -MF CMakeFiles/options-test.dir/repeatingsection.cpp.o.d -o CMakeFiles/options-test.dir/repeatingsection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/repeatingsection.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 64%] Built target qmmm_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/timeunitmanager.cpp.o -MF CMakeFiles/options-test.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options-test.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/timeunitmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/treesupport.cpp.o -MF CMakeFiles/options-test.dir/treesupport.cpp.o.d -o CMakeFiles/options-test.dir/treesupport.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/treesupport.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/threefry.cpp.o -MF CMakeFiles/random-test.dir/threefry.cpp.o.d -o CMakeFiles/random-test.dir/threefry.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/threefry.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 66%] Built target gmxana-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/gpp_atomtype.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/hardware/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/hardware/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/hardware/tests/CMakeFiles/hardware-test.dir/device_management.cpp.o -MF CMakeFiles/hardware-test.dir/device_management.cpp.o.d -o CMakeFiles/hardware-test.dir/device_management.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/device_management.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 71%] Built target pbcutil-test +[ 66%] Built target nonbonded-fep-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -MF CMakeFiles/random-test.dir/uniformintdistribution.cpp.o.d -o CMakeFiles/random-test.dir/uniformintdistribution.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/random/tests/uniformintdistribution.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -[ 72%] Built target gmxana-test +[ 66%] Built target mdspan-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_floatingpoint.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tables/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/table-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/densityfitting/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/density_fitting_applied_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/table-test.dir/splinetable.cpp.o" "CMakeFiles/table-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/table-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/density_fitting_applied_forces-test.dir/densityfitting.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingamplitudelookup.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingforceprovider.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/densityfittingoptions.cpp.o" "CMakeFiles/density_fitting_applied_forces-test.dir/__/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../../bin/density_fitting_applied_forces-test ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/colvars/tests/CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -MF CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o.d -o CMakeFiles/colvars_applied_forces-test.dir/colvarsforceprovider.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/colvars/tests/colvarsforceprovider.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -MF CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o.d -o CMakeFiles/simd-test.dir/simd_floatingpoint_util.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_floatingpoint_util.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/nbnxm/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nbnxm-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -MF CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o.d -o CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/exponentialmovingaverage.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nbnxm-test.dir/exclusions.cpp.o" "CMakeFiles/nbnxm-test.dir/kernel_test.cpp.o" "CMakeFiles/nbnxm-test.dir/kernelsetup.cpp.o" "CMakeFiles/nbnxm-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/nbnxm-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/biasgrid.cpp.o -MF CMakeFiles/awh-test.dir/biasgrid.cpp.o.d -o CMakeFiles/awh-test.dir/biasgrid.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 66%] Built target table-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/functions.cpp.o -MF CMakeFiles/math-test.dir/functions.cpp.o.d -o CMakeFiles/math-test.dir/functions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 67%] Built target density_fitting_applied_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/gausstransform.cpp.o -MF CMakeFiles/math-test.dir/gausstransform.cpp.o.d -o CMakeFiles/math-test.dir/gausstransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/gausstransform.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_memory.cpp.o -MF CMakeFiles/simd-test.dir/simd_memory.cpp.o.d -o CMakeFiles/simd-test.dir/simd_memory.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_memory.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include 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src/gromacs/mdtypes/tests/CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -MF CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o.d -o CMakeFiles/mdtypes-test.dir/multipletimestepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp +[ 70%] Built target mdrun_test_infrastructure +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdtypes/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdtypes/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_math.cpp.o -MF CMakeFiles/simd-test.dir/simd4_math.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_math.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_math.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/ewald-test.dir/pmebsplinetest.cpp.o" "CMakeFiles/ewald-test.dir/pmegathertest.cpp.o" "CMakeFiles/ewald-test.dir/pmesolvetest.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DAMBER=1 -DCHARMM=1 -DGMX_DOUBLE=0 -DGROMOS=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DOPLSAA=0 -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -MF CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o.d -o CMakeFiles/simd-test.dir/simd4_vector_operations.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4_vector_operations.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/random/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/ebin.cpp.o -MF CMakeFiles/mdlib-test.dir/ebin.cpp.o.d -o CMakeFiles/mdlib-test.dir/ebin.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/ebin.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/correlationfunctions/tests/CMakeFiles/correlations-test.dir/expfit.cpp.o -MF CMakeFiles/correlations-test.dir/expfit.cpp.o.d -o CMakeFiles/correlations-test.dir/expfit.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/tests/expfit.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 70%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreeserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreeserializer.cpp /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/DependInfo.cmake "--color=" @@ -216774,56 +216189,85 @@ /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/random/tests/CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/topology/tests/CMakeFiles/topology-test.dir/topsort.cpp.o -MF CMakeFiles/topology-test.dir/topsort.cpp.o.d -o CMakeFiles/topology-test.dir/topsort.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/topsort.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/applied_forces/awh/tests/CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -MF CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o.d -o CMakeFiles/awh-test.dir/bias_fep_lambda_state.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 72%] Built target pdb2gmx2-test +[ 70%] Built target hardware-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/awh/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/awh/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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CMakeFiles/awh-test.dir/__/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/applied_forces/colvars/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gpu_utils/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gpu_utils/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gpu_utils/tests/CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/gpu_utils-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/build.make src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/builder.cpp.o -MF CMakeFiles/coordinateio-test.dir/builder.cpp.o.d -o CMakeFiles/coordinateio-test.dir/builder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/builder.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 72%] Built target pdb2gmx1-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/matrix.cpp.o -MF CMakeFiles/math-test.dir/matrix.cpp.o.d -o CMakeFiles/math-test.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/matrix.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/multidimarray.cpp.o -MF CMakeFiles/math-test.dir/multidimarray.cpp.o.d -o CMakeFiles/math-test.dir/multidimarray.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/multidimarray.cpp /usr/bin/make -f src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/build.make src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test-shared.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/topdirs.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/make_ndx.cpp.o -MF CMakeFiles/tool-test.dir/make_ndx.cpp.o.d -o CMakeFiles/tool-test.dir/make_ndx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/make_ndx.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 70%] Built target pdb2gmx3-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/neldermead.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -MF CMakeFiles/fileio-test.dir/mrcserializer.cpp.o.d -o CMakeFiles/fileio-test.dir/mrcserializer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/tests/mrcserializer.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 72%] Built target gpu_utils-test +[ 74%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/shake.cpp.o -MF CMakeFiles/mdlib-test.dir/shake.cpp.o.d -o CMakeFiles/mdlib-test.dir/shake.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/shake.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -MF CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o.d -o CMakeFiles/mdlib-test.dir/simulationsignal.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/simulationsignal.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 75%] Built target mdtypes-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -MF CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o.d -o CMakeFiles/utility-test.dir/keyvaluetreetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/keyvaluetreetransform.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/listed_forces-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/listed_forces-test.dir/bonded.cpp.o" "CMakeFiles/listed_forces-test.dir/pairs.cpp.o" "CMakeFiles/listed_forces-test.dir/position_restraints.cpp.o" "CMakeFiles/listed_forces-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/listed_forces-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroups.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroups.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroups.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/updategroups.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -MF CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o.d -o CMakeFiles/mdlib-test.dir/updategroupscog.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/updategroupscog.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 76%] Built target listed_forces-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/constrtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners_gpu.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 76%] Built target correlations-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/leapfrogtestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -MF CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o.d -o CMakeFiles/mdlib-test.dir/mdgpugraph.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/mdgpugraph.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -MF CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o.d -o CMakeFiles/mdlib-test.dir/settletestrunners_gpu.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/settletestrunners_gpu.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/listoflists.cpp.o -MF CMakeFiles/utility-test.dir/listoflists.cpp.o.d -o CMakeFiles/utility-test.dir/listoflists.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/listoflists.cpp /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/CMakeFiles/selection-test.dir/DependInfo.cmake "--color=" @@ -216840,44 +216326,56 @@ /usr/bin/make -f src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build.make src/gromacs/selection/tests/CMakeFiles/selection-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/indexutil.cpp.o -MF CMakeFiles/selection-test.dir/indexutil.cpp.o.d -o CMakeFiles/selection-test.dir/indexutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/indexutil.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/options/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/options/tests/CMakeFiles/options-test.dir/optionsassigner.cpp.o -MF CMakeFiles/options-test.dir/optionsassigner.cpp.o.d -o CMakeFiles/options-test.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/tests/optionsassigner.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/invertmatrix.cpp.o -MF CMakeFiles/math-test.dir/invertmatrix.cpp.o.d -o CMakeFiles/math-test.dir/invertmatrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/invertmatrix.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/random/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/random-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/random-test.dir/exponentialdistribution.cpp.o" "CMakeFiles/random-test.dir/gammadistribution.cpp.o" "CMakeFiles/random-test.dir/normaldistribution.cpp.o" "CMakeFiles/random-test.dir/seed.cpp.o" "CMakeFiles/random-test.dir/tabulatednormaldistribution.cpp.o" "CMakeFiles/random-test.dir/threefry.cpp.o" "CMakeFiles/random-test.dir/uniformintdistribution.cpp.o" "CMakeFiles/random-test.dir/uniformrealdistribution.cpp.o" "CMakeFiles/random-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/random-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 76%] Built target random-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/logger.cpp.o -MF CMakeFiles/utility-test.dir/logger.cpp.o.d -o CMakeFiles/utility-test.dir/logger.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/logger.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdlib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -MF CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o.d -o CMakeFiles/mdlib-test.dir/wholemoleculetransform.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/wholemoleculetransform.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/trjconv.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/energyanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/energyanalysis/tests/CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -MF CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o.d -o CMakeFiles/energyanalysis-test.dir/legacyenergy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/legacyenergy.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdlib/tests/CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdlib-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/helpwriting.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/path.cpp.o -MF CMakeFiles/utility-test.dir/path.cpp.o.d -o CMakeFiles/utility-test.dir/path.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/path.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 77%] Built target utility-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o -MF 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src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectioncollection.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 76%] Built target gmxpreprocess-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectionoption.cpp.o -MF CMakeFiles/selection-test.dir/selectionoption.cpp.o.d -o CMakeFiles/selection-test.dir/selectionoption.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectionoption.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 77%] Built target pdb2gmx3-test +[ 77%] Built target simd-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/insert_molecules.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -MF CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o.d -o CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/helpwriting.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/topology/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/topology-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/topology-test.dir/atoms.cpp.o" "CMakeFiles/topology-test.dir/exclusionblocks.cpp.o" "CMakeFiles/topology-test.dir/idef.cpp.o" "CMakeFiles/topology-test.dir/index.cpp.o" "CMakeFiles/topology-test.dir/mtop.cpp.o" "CMakeFiles/topology-test.dir/symtab.cpp.o" "CMakeFiles/topology-test.dir/topsort.cpp.o" "CMakeFiles/topology-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/topology-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/correlationfunctions/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/typetraits.cpp.o -MF CMakeFiles/utility-test.dir/typetraits.cpp.o.d -o CMakeFiles/utility-test.dir/typetraits.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/typetraits.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 77%] Built target topology-test +[ 77%] Built target awh-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/utility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/utility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/utility/tests/CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/utility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/interactiveMD.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/mimic.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/DependInfo.cmake "--color=" @@ -216902,8 +216396,7 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -MF CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/checkpoint.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/checkpoint.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 79%] Built target energyanalysis-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/DependInfo.cmake "--color=" @@ -216911,24 +216404,15 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -MF CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o.d -o CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multiple_time_stepping.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/trjconv.cpp.o -MF CMakeFiles/tool-test.dir/trjconv.cpp.o.d -o CMakeFiles/tool-test.dir/trjconv.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/trjconv.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/gmxpreprocess/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/massrepartitioning.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/simd/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/simd/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd_integer.cpp.o -MF CMakeFiles/simd-test.dir/simd_integer.cpp.o.d -o CMakeFiles/simd-test.dir/simd_integer.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd_integer.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/gmxpreprocess/tests/CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -MF CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o.d -o CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/tests/readir.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/coordinateio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY 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-O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/coordinateio/tests/CMakeFiles/coordinateio-test.dir/requirements.cpp.o -MF CMakeFiles/coordinateio-test.dir/requirements.cpp.o.d -o CMakeFiles/coordinateio-test.dir/requirements.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/tests/requirements.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/math/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/math/tests/CMakeFiles/math-test.dir/neldermead.cpp.o -MF CMakeFiles/math-test.dir/neldermead.cpp.o.d -o CMakeFiles/math-test.dir/neldermead.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/neldermead.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/dispersion_correction.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/dispersion_correction.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/correlationfunctions/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/correlations-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/correlations-test.dir/autocorr.cpp.o" "CMakeFiles/correlations-test.dir/correlationdataset.cpp.o" "CMakeFiles/correlations-test.dir/expfit.cpp.o" "CMakeFiles/correlations-test.dir/manyautocorrelation.cpp.o" "CMakeFiles/correlations-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/correlations-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 79%] Built target correlations-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/DependInfo.cmake "--color=" @@ -216936,80 +216420,26 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/minimize-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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src/gromacs/selection/tests/CMakeFiles/selection-test.dir/poscalc.cpp.o -MF CMakeFiles/selection-test.dir/poscalc.cpp.o.d -o CMakeFiles/selection-test.dir/poscalc.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/poscalc.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 80%] Built target tool-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/tools/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/tools/tests/CMakeFiles/tool-test.dir/convert-tpr.cpp.o -MF CMakeFiles/tool-test.dir/convert-tpr.cpp.o.d -o CMakeFiles/tool-test.dir/convert-tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/tools/tests/convert-tpr.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/nonbonded_bench.cpp /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tpitest.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -MF CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o.d -o CMakeFiles/mdrun-io-test.dir/exactcontinuation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/exactcontinuation.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxpreprocess-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxpreprocess-test.dir/editconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genconf.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genion.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/genrestr.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gen_maxwell_velocities.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/gpp_bond_atomtype.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/grompp_directives.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/insert_molecules.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/massrepartitioning.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/readir.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/solvate.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/topdirs.cpp.o" "CMakeFiles/gmxpreprocess-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/gmxpreprocess-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -MF CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o.d -o CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/tabulated_bonded_interactions.cpp -[ 80%] Built target gmxpreprocess-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/selectioncollection.cpp.o -MF CMakeFiles/selection-test.dir/selectioncollection.cpp.o.d -o CMakeFiles/selection-test.dir/selectioncollection.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/tests/selectioncollection.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/selection/tests\" 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src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/DependInfo.cmake "--color=" @@ -217017,48 +216447,58 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 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src/programs/mdrun/tests/CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -MF CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o.d -o CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/multisim.cpp -[ 81%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/orires.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/orires.cpp +[ 79%] Built target options-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/mimic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/mimic.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/selection/tests/CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o -c 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/simd/tests/CMakeFiles/simd-test.dir/simd4.cpp.o -MF CMakeFiles/simd-test.dir/simd4.cpp.o.d -o CMakeFiles/simd-test.dir/simd4.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/tests/simd4.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 81%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -MF CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o.d -o CMakeFiles/mdrun-non-integrator-test.dir/rerun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/rerun.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include 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-Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-single-rank-algorithms-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-modules-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-modules-test.dir/densityfittingmodule.cpp.o" "CMakeFiles/mdrun-modules-test.dir/interactiveMD.cpp.o" "CMakeFiles/mdrun-modules-test.dir/mimic.cpp.o" "CMakeFiles/mdrun-modules-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-modules-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/fileio/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/DependInfo.cmake "--color=" @@ -217066,75 +216506,53 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-mpi-pme-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-output-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 81%] Built target mdrun-tpi-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-output-test.dir/compressed_x_output.cpp.o" "CMakeFiles/mdrun-output-test.dir/helpwriting.cpp.o" "CMakeFiles/mdrun-output-test.dir/outputfiles.cpp.o" "CMakeFiles/mdrun-output-test.dir/trajectory_writing.cpp.o" "CMakeFiles/mdrun-output-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-output-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 80%] Built target mdrun-modules-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/tests && /usr/bin/mpicxx 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c 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src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/build +cd 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -MF CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o.d -o CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/replicaexchange_equivalence.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 83%] Built target mdrun-mpi-test +[ 81%] Built target mdrun-output-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -MF CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o.d -o CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_basic.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_constraints.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/coordinateio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/coordinateio-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -MF CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o.d -o CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o -c 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/freeenergy.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/fileio/tests/CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/fileio-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 84%] Built target simd-test +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/tool-test.dir/dump.cpp.o" "CMakeFiles/tool-test.dir/helpwriting.cpp.o" "CMakeFiles/tool-test.dir/make_ndx.cpp.o" "CMakeFiles/tool-test.dir/report_methods.cpp.o" "CMakeFiles/tool-test.dir/trjconv.cpp.o" "CMakeFiles/tool-test.dir/convert-tpr.cpp.o" "CMakeFiles/tool-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/tool-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-pull-test.dir/DependInfo.cmake "--color=" @@ -217149,159 +216567,153 @@ /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-tpi-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-tpi-test.dir/tpitest.cpp.o" "CMakeFiles/mdrun-tpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-tpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 81%] Built target coordinateio-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -P CMakeFiles/analysisdata-test-shared.dir/cmake_clean_target.cmake +[ 81%] Built target tool-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/ranlib ../../../../lib/libanalysisdata-test-shared.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 81%] Built target mdrun-tpi-test /usr/bin/make -f src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/build.make src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/CMakeFiles/mdrun-simulator-comparison-test.dir/DependInfo.cmake "--color=" 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api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 85%] Built target options-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/fileio/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/fileio-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/selection-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/selection-test.dir/indexutil.cpp.o" "CMakeFiles/selection-test.dir/nbsearch.cpp.o" "CMakeFiles/selection-test.dir/poscalc.cpp.o" "CMakeFiles/selection-test.dir/selectioncollection.cpp.o" "CMakeFiles/selection-test.dir/selectionoption.cpp.o" "CMakeFiles/selection-test.dir/toputils.cpp.o" "CMakeFiles/selection-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/selection-test ../../../../lib/libtestutils.a 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem 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../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 88%] Built target selection-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-setup-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-setup-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && 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/build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/mpi 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -MF CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o.d -o CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/periodicactions_constraints.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 88%] Built target mdrun-non-integrator-test -/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" 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-I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG 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/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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CMakeFiles/workflow-details-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/workflow-details-mpi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/workflow-details-mpi-test.dir/workflow.cpp.o" "CMakeFiles/workflow-details-mpi-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../../bin/workflow-details-mpi-test ../../../../../lib/libtestutils.a ../../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../../lib/libmdrun_test_infrastructure.a ../../../../../lib/libtestutils.a ../../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../../lib/libgmock.so.1.13.0 ../../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/bondtypes.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 89%] Built target workflow-details-test -/usr/bin/make -f api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/build.make api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/depend +/usr/bin/make -f api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build.make api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/DependInfo.cmake "--color=" +/usr/bin/make -f api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/tpr.cpp +/usr/bin/make -f api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build.make api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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'/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/workflow/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include 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-DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/minimize-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/minimize-test.dir/minimize.cpp.o" "CMakeFiles/minimize-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/minimize-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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-DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp +[ 83%] Built target minimize-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/runner.cpp.o -MF CMakeFiles/gmxapi-test.dir/runner.cpp.o.d -o CMakeFiles/gmxapi-test.dir/runner.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/runner.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-test.dir/multisim.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/status.cpp.o -MF CMakeFiles/gmxapi-test.dir/status.cpp.o.d -o CMakeFiles/gmxapi-test.dir/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/status.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/traits.cpp.o -MF CMakeFiles/nblib-util-test.dir/traits.cpp.o.d -o CMakeFiles/nblib-util-test.dir/traits.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests/traits.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-test.dir/multiple_time_stepping.cpp.o" "CMakeFiles/mdrun-test.dir/swapcoords.cpp.o" "CMakeFiles/mdrun-test.dir/tabulated_bonded_interactions.cpp.o" "CMakeFiles/mdrun-test.dir/freezegroups.cpp.o" "CMakeFiles/mdrun-test.dir/constantacceleration.cpp.o" "CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o" "CMakeFiles/mdrun-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 89%] Built target workflow-details-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -MF CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbkernelsystem.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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-I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/workflow-details-test.dir/__/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-pme-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-mpi-pme-test.dir/pmetest.cpp.o" "CMakeFiles/mdrun-mpi-pme-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-mpi-pme-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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+cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/simstate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 90%] Built target mdrun-fep-test -/usr/bin/make -f api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-mpi-test.dir/link.txt --verbose=1 +[ 84%] Built target mdrun-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include 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api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build.make api/nblib/util/tests/CMakeFiles/nblib-util-test.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include 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-DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -MF CMakeFiles/nblib-setup-test.dir/particletype.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/particletype.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/particletype.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +[ 84%] Built target mdrun-mpi-pme-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-simulator-comparison-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/programs/mdrun/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/programs/mdrun/tests/CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -MF CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o.d -o CMakeFiles/mdrun-test.dir/boxdeformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/tests/boxdeformation.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-simulator-comparison-test.dir/simulator.cpp.o" "CMakeFiles/mdrun-simulator-comparison-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-simulator-comparison-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/gmxcalculator.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 90%] Built target mdrun-simulator-comparison-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/DependInfo.cmake "--color=" @@ -217323,14 +216729,6 @@ /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -MF CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/mdmodulesnotifier.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests/mdmodulesnotifier.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-vsites-test.dir/virtualsites.cpp.o" "CMakeFiles/mdrun-vsites-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-vsites-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/math/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/math-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" "CMakeFiles/math-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/math-test ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 ../../../../lib/libgmock.so.1.13.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 90%] Built target mdrun-vsites-test /usr/bin/make -f src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/build.make src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/DependInfo.cmake "--color=" @@ -217340,26 +216738,61 @@ cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" 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src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineprogramcontext.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/util/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -MF CMakeFiles/nblib-integration-test.dir/simstate.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/simstate.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/simstate.cpp +[ 85%] Built target workflow-details-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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/build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp +[ 87%] Built target fileio-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include 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88%] Built target mdrun-io-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-non-integrator-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/DependInfo.cmake "--color=" +/usr/bin/mpicxx -g -O2 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../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-coupling-test.dir/link.txt --verbose=1 +/usr/bin/make -f src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build.make src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpformat.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/periodicactions_coupling.cpp.o" "CMakeFiles/mdrun-coordination-coupling-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-coupling-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o 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make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build.make src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/build +[ 88%] Built target mdrun-multisim-replex-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -MF CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/analysisdata.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -MF CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/nbnxmsetup.cpp -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpmanager.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/onlinehelp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/onlinehelp/tests/CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -MF CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o.d -o CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/tests/helpwritercontext.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 88%] Built target nblib-util-test /usr/bin/make -f src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/build.make src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/DependInfo.cmake "--color=" @@ -217368,141 +216801,163 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/moduletest.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 92%] Built target nblib-tpr-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 92%] Built target nblib-integrator-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time 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-I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 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-I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/stopsignaler.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/stopsignaler.cpp +[ 88%] Built target mdrun-non-integrator-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/system.cpp.o -MF CMakeFiles/gmxapi-test.dir/system.cpp.o.d -o CMakeFiles/gmxapi-test.dir/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/system.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/arraydata.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-basic-test.dir/link.txt --verbose=1 cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-coordination-constraints-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/periodicactions_basic.cpp.o" "CMakeFiles/mdrun-coordination-basic-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-basic-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/periodicactions_constraints.cpp.o" "CMakeFiles/mdrun-coordination-constraints-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-coordination-constraints-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/helpers.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H 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/build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlinehelpwriter.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlinehelpwriter.cpp -[ 92%] Built target mdrun-coordination-constraints-test -cd 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api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-tpr-test.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target mdrun-pull-test +[ 88%] Built target mdrun-coordination-constraints-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-tpr-test.dir/tpr.cpp.o" "CMakeFiles/nblib-tpr-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-tpr-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +[ 88%] Built target mdrun-coordination-basic-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/listedtesthelpers.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/util/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-util-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-util-test.dir/setup.cpp.o" "CMakeFiles/nblib-util-test.dir/traits.cpp.o" "CMakeFiles/nblib-util-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-util-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/virials.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -MF CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/pbcholder.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/gmxapi/cpp/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary\" -DTEST_USES_MPI=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/gmxapi/cpp/tests/CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -MF CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o.d -o CMakeFiles/gmxapi-mpi-test.dir/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tests/version.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 89%] Built target selection-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/mdrunutility/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdrunutility/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/mdrunutility/tests/CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/mdrunutility-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +[ 89%] Built target nblib-tpr-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target nblib-util-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem 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/usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/angle.cpp +[ 90%] Built target utility-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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/build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/kernels.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-fep-test.dir/link.txt --verbose=1 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/typetests.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integration-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-fep-test.dir/freeenergy.cpp.o" "CMakeFiles/mdrun-fep-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-fep-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integration-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-integration-test.dir/nbkernelsystem.cpp.o" "CMakeFiles/nblib-integration-test.dir/simstate.cpp.o" "CMakeFiles/nblib-integration-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integration-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/histogram.cpp.o -MF CMakeFiles/analysisdata-test.dir/histogram.cpp.o.d -o CMakeFiles/analysisdata-test.dir/histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/histogram.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-rotation-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-rotation-test.dir/pull_rotation.cpp.o" "CMakeFiles/mdrun-rotation-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-rotation-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 93%] Built target mdrunutility-test +[ 92%] Built target nblib-integration-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -MF CMakeFiles/analysisdata-test.dir/lifetime.cpp.o.d -o CMakeFiles/analysisdata-test.dir/lifetime.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/lifetime.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 93%] Built target mdrun-fep-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/cmdlinerunner.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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-I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/typetests.cpp /usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrunutility-mpi-test.dir/threadaffinity_mpi.cpp.o" "CMakeFiles/mdrunutility-mpi-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/mdrunutility-mpi-test ../../../../lib/libtestutils.a ../../../../lib/libmdrunutility-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -MF CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o.d -o CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/cmdlineparser.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/gmxapi-test.dir/restraint.cpp.o" "CMakeFiles/gmxapi-test.dir/runner.cpp.o" "CMakeFiles/gmxapi-test.dir/status.cpp.o" "CMakeFiles/gmxapi-test.dir/stopsignaler.cpp.o" "CMakeFiles/gmxapi-test.dir/system.cpp.o" "CMakeFiles/gmxapi-test.dir/version.cpp.o" "CMakeFiles/gmxapi-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../../../src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/gmxapi-test ../../../../lib/libtestutils.a ../../../../lib/libgmxapi_mpi.so.0.4.0 ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -MF CMakeFiles/analysisdata-test.dir/arraydata.cpp.o.d -o CMakeFiles/analysisdata-test.dir/arraydata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/tests/arraydata.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/calculator.cpp -[ 94%] Built target mdrunutility-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o -MF 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection 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-DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem 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/usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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/build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/virials.cpp.o -MF CMakeFiles/nblib-setup-test.dir/virials.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/virials.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/tests/virials.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 96%] Built target gmxapi-mpi-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/analysisdata/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/analysisdata/tests/CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o.d -o CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/listed_forces/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/listed_forces/tests/CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -MF CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o.d -o CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/nblib/listed_forces/tests/shiftforces.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/filenm.cpp.o -MF CMakeFiles/commandline-test.dir/filenm.cpp.o.d -o CMakeFiles/commandline-test.dir/filenm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/filenm.cpp +[ 93%] Built target mdrunutility-mpi-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"api/nblib/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary\" -DTEST_USES_HARDWARE_DETECTION=true -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/api -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/api/nblib/tests -I/build/reproducible-path/gromacs-2024.4/api/nblib/include -I/build/reproducible-path/gromacs-2024.4/api/nblib -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT api/nblib/tests/CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -MF CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o.d -o CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/testutils/unittest_main.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/onlinehelp/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/onlinehelp-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/onlinehelp-test.dir/helpformat.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpmanager.cpp.o" "CMakeFiles/onlinehelp-test.dir/helpwritercontext.cpp.o" "CMakeFiles/onlinehelp-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/onlinehelp-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/gyrate.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/hbond.cpp -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/commandline/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/commandline/tests/CMakeFiles/commandline-test.dir/pargs.cpp.o -MF CMakeFiles/commandline-test.dir/pargs.cpp.o.d -o CMakeFiles/commandline-test.dir/pargs.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/tests/pargs.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 93%] Built target mdrunutility-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/msd.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 93%] Built target onlinehelp-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/pairdist.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/pairdist.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-vsites-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong 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-I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/surfacearea.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/surfacearea.cpp +cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-integrator-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-integrator-test.dir/integrator.cpp.o" "CMakeFiles/nblib-integrator-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-integrator-test ../../../lib/libtestutils.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 93%] Built target mdrun-vsites-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -MF CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o.d -o CMakeFiles/trajectoryanalysis-test.dir/topologyinformation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/topologyinformation.cpp +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 93%] Built target gmxapi-test cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g 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-DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem 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/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem 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/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/unionfind.cpp cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/mpicxx -DGMX_DOUBLE=0 -DGTEST_LANG_CXX11 -DGTEST_LINKED_AS_SHARED_LIBRARY=1 -DHAVE_CONFIG_H -DTEST_DATA_PATH=\"src/gromacs/trajectoryanalysis/tests\" -DTEST_TEMP_PATH=\"/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary\" -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/testutils/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/mpi/api/legacy/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googlemock -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/googletest/googletest -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -std=c++17 -fexcess-precision=fast -funroll-all-loops -msse4.1 -Wno-missing-field-initializers -fopenmp -MD -MT src/gromacs/trajectoryanalysis/tests/CMakeFiles/trajectoryanalysis-test.dir/__/__/__/testutils/unittest_main.cpp.o -MF 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"CMakeFiles/commandline-test.dir/cmdlinemodulemanagertest.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineparser.cpp.o" "CMakeFiles/commandline-test.dir/cmdlineprogramcontext.cpp.o" "CMakeFiles/commandline-test.dir/filenm.cpp.o" "CMakeFiles/commandline-test.dir/pargs.cpp.o" "CMakeFiles/commandline-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/commandline-test ../../../../lib/libtestutils.a ../../../../lib/libonlinehelp-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/multisimtest.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/replicaexchange_equivalence.cpp.o" "CMakeFiles/mdrun-multisim-replex-equivalence-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-multisim-replex-equivalence-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 96%] Built target commandline-test +[ 94%] Built target commandline-test +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 94%] Built target mdrun-multisim-replex-equivalence-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdrun-pull-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/mdrun-pull-test.dir/pull.cpp.o" "CMakeFiles/mdrun-pull-test.dir/__/__/__/testutils/unittest_main.cpp.o" ../../CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o ../../CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../../../bin/mdrun-pull-test ../../../../lib/libtestutils.a ../../../../lib/libmdrun_test_infrastructure.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 94%] Built target mdrun-pull-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/analysisdata/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/analysisdata-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/analysisdata-test.dir/analysisdata.cpp.o" "CMakeFiles/analysisdata-test.dir/arraydata.cpp.o" "CMakeFiles/analysisdata-test.dir/average.cpp.o" "CMakeFiles/analysisdata-test.dir/histogram.cpp.o" "CMakeFiles/analysisdata-test.dir/lifetime.cpp.o" "CMakeFiles/analysisdata-test.dir/__/__/__/testutils/unittest_main.cpp.o" -o ../../../../bin/analysisdata-test ../../../../lib/libtestutils.a ../../../../lib/libanalysisdata-test-shared.a ../../../../lib/libtestutils.a ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[ 94%] Built target analysisdata-test +cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/math-test.dir/arrayrefwithpadding.cpp.o" "CMakeFiles/math-test.dir/boxmatrix.cpp.o" "CMakeFiles/math-test.dir/coordinatetransformation.cpp.o" "CMakeFiles/math-test.dir/densityfit.cpp.o" "CMakeFiles/math-test.dir/dofit.cpp.o" "CMakeFiles/math-test.dir/exponentialmovingaverage.cpp.o" "CMakeFiles/math-test.dir/functions.cpp.o" "CMakeFiles/math-test.dir/gausstransform.cpp.o" "CMakeFiles/math-test.dir/densityfittingforce.cpp.o" "CMakeFiles/math-test.dir/invertmatrix.cpp.o" "CMakeFiles/math-test.dir/matrix.cpp.o" "CMakeFiles/math-test.dir/multidimarray.cpp.o" "CMakeFiles/math-test.dir/neldermead.cpp.o" "CMakeFiles/math-test.dir/optimization.cpp.o" "CMakeFiles/math-test.dir/paddedvector.cpp.o" "CMakeFiles/math-test.dir/vectypes.cpp.o" 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-setup-test.dir/box.cpp.o" "CMakeFiles/nblib-setup-test.dir/interactions.cpp.o" "CMakeFiles/nblib-setup-test.dir/particletype.cpp.o" "CMakeFiles/nblib-setup-test.dir/pbcholder.cpp.o" "CMakeFiles/nblib-setup-test.dir/molecules.cpp.o" "CMakeFiles/nblib-setup-test.dir/nbnxmsetup.cpp.o" "CMakeFiles/nblib-setup-test.dir/topology.cpp.o" "CMakeFiles/nblib-setup-test.dir/virials.cpp.o" "CMakeFiles/nblib-setup-test.dir/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../bin/nblib-setup-test ../../../lib/libtestutils.a ../../../lib/libmdrun_test_infrastructure.a ../../../lib/libnblib_test_infrastructure.a ../../../lib/libnblib_gmx.so.0.1.0 ../../../lib/libtestutils.a ../../../lib/libgmock.so.1.13.0 ../../../lib/libgtest.so.1.13.0 ../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a +/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" 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/build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib-tests.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib-tests.dir/build.make api/nblib/CMakeFiles/nblib-tests.dir/build +[100%] Built target nblib-listed-forces-test make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[4]: Nothing to be done for 'api/nblib/CMakeFiles/nblib-tests.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 97%] Built target nblib-tests -cd /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/trajectoryanalysis-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/trajectoryanalysis-test.dir/moduletest.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/angle.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/clustsize.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/cmdlinerunner.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/convert_trj.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/distance.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/dssp.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/extract_cluster.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/freevolume.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/gyrate.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/hbond.cpp.o" "CMakeFiles/trajectoryanalysis-test.dir/msd.cpp.o" 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/usr/lib/x86_64-linux-gnu/libpthread.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[100%] Built target trajectoryanalysis-test -cd /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/listed_forces/tests && /usr/bin/cmake -E cmake_link_script CMakeFiles/nblib-listed-forces-test.dir/link.txt --verbose=1 -/usr/bin/mpicxx -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -O3 -DNDEBUG -Wl,-z,relro -Wl,-z,now "CMakeFiles/nblib-listed-forces-test.dir/bondtypes.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/gmxcalculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/helpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/listedtesthelpers.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/kernels.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/typetests.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/calculator.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/conversions.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/shiftforces.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/transformations.cpp.o" "CMakeFiles/nblib-listed-forces-test.dir/__/__/__/__/src/testutils/unittest_main.cpp.o" -o ../../../../bin/nblib-listed-forces-test ../../../../lib/libtestutils.a ../../../../lib/libnblib_test_infrastructure.a ../../../../lib/libnblib_gmx.so.0.1.0 ../../../../lib/libtestutils.a ../../../../lib/libgmock.so.1.13.0 ../../../../lib/libgtest.so.1.13.0 ../../../../lib/libgromacs_mpi.so.9.0.0 -lm /usr/lib/gcc/x86_64-linux-gnu/14/libgomp.so /usr/lib/x86_64-linux-gnu/libpthread.a -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[100%] Built target nblib-listed-forces-test +[100%] Built target nblib-tests /usr/bin/make -f CMakeFiles/tests.dir/build.make CMakeFiles/tests.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/tests.dir/DependInfo.cmake "--color=" @@ -217558,7 +217013,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217572,7 +217027,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -1744832519 +1: Setting the LD random seed to -536908929 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217595,10 +217050,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.116 0.058 199.5 +1: Time: 2.583 1.291 200.0 1: (ns/day) (hour/ns) -1: Performance: 8.736 2.747 -1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (2907 ms) +1: Performance: 0.392 61.225 +1: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (1552 ms) 1: [ RUN ] GmxApiTest.RunnerBasicMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217617,7 +217072,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217631,7 +217086,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -36988272 +1: Setting the LD random seed to -1097860258 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217654,10 +217109,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.240 0.120 199.5 +1: Time: 3.093 1.547 200.0 1: (ns/day) (hour/ns) -1: Performance: 4.212 5.697 -1: [ OK ] GmxApiTest.RunnerBasicMD (2794 ms) +1: Performance: 0.327 73.322 +1: [ OK ] GmxApiTest.RunnerBasicMD (1777 ms) 1: [ RUN ] GmxApiTest.RunnerReinitialize 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217676,7 +217131,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217694,7 +217149,7 @@ 1: 1: Received the remote INT/TERM signal, stopping within 200 steps 1: -1: Setting the LD random seed to -606226865 +1: Setting the LD random seed to -1078237697 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217717,10 +217172,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.173 0.087 199.5 +1: Time: 2.336 1.168 200.0 1: (ns/day) (hour/ns) -1: Performance: 40.767 0.589 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Performance: 3.034 7.910 +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217738,10 +217193,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.104 0.052 199.6 +1: Time: 2.801 1.401 200.0 1: (ns/day) (hour/ns) -1: Performance: 67.843 0.354 -1: [ OK ] GmxApiTest.RunnerReinitialize (2754 ms) +1: Performance: 2.530 9.485 +1: [ OK ] GmxApiTest.RunnerReinitialize (2804 ms) 1: [ RUN ] GmxApiTest.RunnerChainedMD 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217760,7 +217215,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217774,7 +217229,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 2 steps, 0.0 ps. -1: Setting the LD random seed to -275554379 +1: Setting the LD random seed to -236671489 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217797,14 +217252,14 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.172 0.086 199.5 +1: Time: 0.257 0.129 199.9 1: (ns/day) (hour/ns) -1: Performance: 5.859 4.096 +1: Performance: 3.935 6.099 1: trr version: GMX_trn_file (single precision) 1: 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Setting nsteps to 4 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 1: @@ -217839,11 +217294,11 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.080 0.040 199.6 +1: Time: 0.101 0.050 199.9 1: (ns/day) (hour/ns) -1: Performance: 12.617 1.902 +1: Performance: 10.063 2.385 1: -1: [ OK ] GmxApiTest.RunnerChainedMD (2853 ms) +1: [ OK ] GmxApiTest.RunnerChainedMD (419 ms) 1: [ RUN ] GmxApiTest.Status 1: [ OK ] GmxApiTest.Status (0 ms) 1: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient @@ -217864,7 +217319,7 @@ 1: 1: 1: There were 2 NOTEs -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 1: @@ -217878,7 +217333,7 @@ 1: Consider using -pin on (and -pinoffset in case you run multiple jobs). 1: starting mdrun 'Water and methane' 1: 4 steps, 0.0 ps. -1: Setting the LD random seed to -9240934 +1: Setting the LD random seed to 2145301967 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217901,10 +217356,10 @@ 1: Writing final coordinates. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.205 0.103 199.6 +1: Time: 0.106 0.053 199.8 1: (ns/day) (hour/ns) -1: Performance: 8.223 2.919 -1: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +1: Performance: 15.852 1.514 +1: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 1: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 1: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 1: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -217922,10 +217377,10 @@ 1: 4 steps, 0.0 ps. 1: 1: Core t (s) Wall t (s) (%) -1: Time: 0.324 0.162 199.8 +1: Time: 0.016 0.008 199.0 1: (ns/day) (hour/ns) -1: Performance: 2.078 11.548 -1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (2649 ms) +1: Performance: 42.202 0.569 +1: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (338 ms) 1: [ RUN ] GmxApiTest.SystemConstruction 1: Generating 1-4 interactions: fudge = 0.5 1: @@ -217944,7 +217399,7 @@ 1: 1: 1: There were 2 NOTEs -1: Setting the LD random seed to -1343750409 +1: Setting the LD random seed to 1476067303 1: 1: Generated 331705 of the 331705 non-bonded parameter combinations 1: @@ -217963,17 +217418,17 @@ 1: Note that mdrun will redetermine rlist based on the actual pair-list setup 1: 1: This run will generate roughly 0 Mb of data -1: [ OK ] GmxApiTest.SystemConstruction (1825 ms) +1: [ OK ] GmxApiTest.SystemConstruction (197 ms) 1: [ RUN ] GmxApiTest.SaneVersionComparisons 1: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 1: [ RUN ] GmxApiTest.VersionNamed0_1_Features 1: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -1: [----------] 9 tests from GmxApiTest (15786 ms total) +1: [----------] 9 tests from GmxApiTest (7090 ms total) 1: 1: [----------] Global test environment tear-down -1: [==========] 9 tests from 1 test suite ran. (16041 ms total) +1: [==========] 9 tests from 1 test suite ran. (7114 ms total) 1: [ PASSED ] 9 tests. - 1/91 Test #1: GmxapiExternalInterfaceTests ................. Passed 17.06 sec + 1/91 Test #1: GmxapiExternalInterfaceTests ................. Passed 7.41 sec test 2 Start 2: GmxapiMpiTests @@ -217984,22 +217439,24 @@ 2: [----------] Global test environment set-up. 2: [----------] 13 tests from GmxApiTest 2: [ RUN ] GmxApiTest.AllContext -2: [ OK ] GmxApiTest.AllContext (423 ms) +2: [ OK ] GmxApiTest.AllContext (42 ms) 2: [ RUN ] GmxApiTest.NullContext 2: [ OK ] GmxApiTest.NullContext (0 ms) 2: [ RUN ] GmxApiTest.MpiWorldContext -2: [ OK ] GmxApiTest.MpiWorldContext (360 ms) +2: [ OK ] GmxApiTest.MpiWorldContext (66 ms) 2: [ RUN ] GmxApiTest.MpiSplitContext -2: [ OK ] GmxApiTest.MpiSplitContext (379 ms) +2: [ OK ] GmxApiTest.MpiSplitContext (67 ms) 2: [ RUN ] GmxApiTest.ApiRunnerRestrainedMD -2: Setting the LD random seed to -337645145 -2: Setting the LD random seed to 1878783452 +2: Setting the LD random seed to -201465945 +2: Setting the LD random seed to -227614759 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 -2: Generating 1-4 interactions: fudge = 0.5 +2: +2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -218007,8 +217464,6 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' @@ -218019,15 +217474,17 @@ 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 -2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. 2: +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. 2: +2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: There were 2 NOTEs +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: @@ -218039,13 +217496,13 @@ 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -218055,16 +217512,14 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: -2: This run will generate roughly 0 Mb of data -2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +2: There were 2 NOTEs +2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -218081,27 +217536,23 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 15 % of the run time was spent in domain decomposition, -2: 3 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 13 % of the run time was spent communicating energies, +2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 3.560 0.902 394.7 +2: Time: 0.036 0.009 396.0 2: (ns/day) (hour/ns) -2: Performance: 0.561 42.760 -2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (4465 ms) +2: Performance: 56.473 0.425 +2: [ OK ] GmxApiTest.ApiRunnerRestrainedMD (306 ms) 2: [ RUN ] GmxApiTest.RunnerBasicMD -2: Setting the LD random seed to -965280774 -2: Setting the LD random seed to -1711604737 +2: Setting the LD random seed to 1879047326 +2: Setting the LD random seed to -1342452481 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 +2: Generating 1-4 interactions: fudge = 0.5 2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: @@ -218121,33 +217572,35 @@ 2: the time step of 2.0e-03 ps. 2: Maybe you forgot to change the constraints mdp option. 2: +2: +2: NOTE 1 [file spc_and_methane.top, line 33]: +2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an +2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times +2: the time step of 2.0e-03 ps. +2: Maybe you forgot to change the constraints mdp option. +2: +2: Number of degrees of freedom in T-Coupling group System is 18.00 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: -2: There were 2 NOTEs +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data 2: -2: NOTE 1 [file spc_and_methane.top, line 33]: -2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an -2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times -2: the time step of 2.0e-03 ps. -2: Maybe you forgot to change the constraints mdp option. -2: -2: Number of degrees of freedom in T-Coupling group System is 18.00 +2: This run will generate roughly 0 Mb of data 2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -218155,18 +217608,16 @@ 2: 2: 2: -2: There were 2 NOTEs -2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: There were 2 NOTEs 2: -2: This run will generate roughly 0 Mb of data -2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +2: There were 2 NOTEs +2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerBasicMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -218183,21 +217634,17 @@ 2: 2: Writing final coordinates. 2: -2: NOTE: 21 % of the run time was spent in domain decomposition, -2: 0 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 20 % of the run time was spent communicating energies, +2: NOTE: 48 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 2.152 0.550 391.4 +2: Time: 0.040 0.010 396.3 2: (ns/day) (hour/ns) -2: Performance: 0.921 26.066 -2: [ OK ] GmxApiTest.RunnerBasicMD (3933 ms) +2: Performance: 49.969 0.480 +2: [ OK ] GmxApiTest.RunnerBasicMD (375 ms) 2: [ RUN ] GmxApiTest.RunnerReinitialize -2: Setting the LD random seed to -17048329 -2: Setting the LD random seed to -587549063 +2: Setting the LD random seed to 648013799 +2: Setting the LD random seed to -83904513 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -218211,12 +217658,6 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -218225,6 +217666,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -218233,15 +217682,13 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: This run will generate roughly 0 Mb of data 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: This run will generate roughly 0 Mb of data +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -218251,14 +217698,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218268,7 +217707,15 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -218293,11 +217740,14 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 50 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 8.672 2.192 395.6 +2: Time: 6.968 1.742 400.0 2: (ns/day) (hour/ns) -2: Performance: 1.617 14.845 -2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +2: Performance: 2.034 11.798 +2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerReinitialize.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -218314,33 +217764,26 @@ 2: 2: Writing final coordinates. 2: +2: NOTE: 50 % of the run time was spent communicating energies, +2: you might want to increase some nst* mdp options +2: 2: Core t (s) Wall t (s) (%) -2: Time: 8.616 2.168 397.4 +2: Time: 10.486 2.622 400.0 2: (ns/day) (hour/ns) -2: Performance: 1.635 14.682 -2: [ OK ] GmxApiTest.RunnerReinitialize (7820 ms) +2: Performance: 1.352 17.755 +2: [ OK ] GmxApiTest.RunnerReinitialize (5086 ms) 2: [ RUN ] GmxApiTest.RunnerChainedMD -2: Setting the LD random seed to -1306296353 -2: Setting the LD random seed to -1078755331 +2: Setting the LD random seed to -103153953 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 -2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -218349,6 +217792,14 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: +2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: +2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: +2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -218357,15 +217808,17 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: This run will generate roughly 0 Mb of data +2: Setting the LD random seed to -219152705 2: -2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 2: -2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm +2: Generated 331705 of the 331705 1-4 parameter combinations 2: -2: Note that mdrun will redetermine rlist based on the actual pair-list setup +2: Excluding 2 bonded neighbours molecule type 'SOL' 2: -2: This run will generate roughly 0 Mb of data +2: Excluding 3 bonded neighbours molecule type 'methane' 2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an @@ -218375,14 +217828,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218392,7 +217837,15 @@ 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: 2: This run will generate roughly 0 Mb of data -2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -218408,22 +217861,22 @@ 2: 2 steps, 0.0 ps. 2: 2: Writing final coordinates. -2: trr version: GMX_trn_file (single precision) -2: -2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -2: Setting nsteps to 4 2: -2: NOTE: 19 % of the run time was spent in domain decomposition, -2: 8 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 17 % of the run time was spent communicating energies, +2: NOTE: 50 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 2.504 0.642 390.1 +2: Time: 4.735 1.184 400.0 2: (ns/day) (hour/ns) -2: Performance: 0.789 30.433 +2: Performance: 0.428 56.125 +2: trr version: GMX_trn_file (single precision) +2: +2: trr version: GMX_trn_file (single precision) +2: +2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +2: Setting nsteps to 4 +2: Setting nsteps to 4 2: Input file: 2: Run start step 0 2: Run start time 0 ps @@ -218435,17 +217888,16 @@ 2: 2: Output file: 2: Run start step 0 +2: Input file: +2: Run start step 0 2: Run start time 0 ps -2: Step to be made during run 4 -2: Runtime for the run 0.0078125 ps -2: Run end step 4 -2: Run end time 0.0078125 ps +2: Step to be made during run 2 +2: Runtime for the run 0.00390625 ps +2: Run end step 2 +2: Run end time 0.00390625 ps 2: -2: trr version: GMX_trn_file (single precision) 2: -2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -2: Setting nsteps to 4 -2: Input file: +2: Output file: 2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 @@ -218453,16 +217905,13 @@ 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: -2: Output file: -2: Run start step 0 2: Run start time 0 ps 2: Step to be made during run 4 2: Runtime for the run 0.0078125 ps 2: Run end step 4 2: Run end time 0.0078125 ps 2: -2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_RunnerChainedMD.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 25, rlist from 1.057 to 1.183 2: @@ -218479,24 +217928,21 @@ 2: 2: Writing final coordinates. 2: -2: -2: NOTE: 11 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 6 % of the run time was spent communicating energies, +2: NOTE: 50 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 1.248 0.324 385.5 +2: Time: 6.547 1.637 400.0 2: (ns/day) (hour/ns) -2: Performance: 1.563 15.351 +2: Performance: 0.309 77.597 +2: 2: -2: [ OK ] GmxApiTest.RunnerChainedMD (5562 ms) +2: [ OK ] GmxApiTest.RunnerChainedMD (3614 ms) 2: [ RUN ] GmxApiTest.Status 2: [ OK ] GmxApiTest.Status (0 ms) 2: [ RUN ] GmxApiTest.ApiRunnerStopSignalClient -2: Setting the LD random seed to -279713057 -2: Setting the LD random seed to -544506209 +2: Setting the LD random seed to -1075853341 +2: Setting the LD random seed to -1234173979 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -218510,12 +217956,6 @@ 2: 2: Excluding 3 bonded neighbours molecule type 'methane' 2: -2: Generated 331705 of the 331705 1-4 parameter combinations -2: -2: Excluding 2 bonded neighbours molecule type 'SOL' -2: -2: Excluding 3 bonded neighbours molecule type 'methane' -2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -218524,6 +217964,8 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: +2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +2: 2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: 2: You are using a plain Coulomb cut-off, which might produce artifacts. 2: You might want to consider using PME electrostatics. @@ -218532,8 +217974,6 @@ 2: 2: There were 2 NOTEs 2: -2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm 2: 2: Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm @@ -218542,6 +217982,12 @@ 2: 2: This run will generate roughly 0 Mb of data 2: +2: Generated 331705 of the 331705 1-4 parameter combinations +2: +2: Excluding 2 bonded neighbours molecule type 'SOL' +2: +2: Excluding 3 bonded neighbours molecule type 'methane' +2: 2: NOTE 1 [file spc_and_methane.top, line 33]: 2: The bond in molecule-type methane between atoms 1 C and 2 H1 has an 2: estimated oscillational period of 1.1e-02 ps, which is less than 10 times @@ -218550,14 +217996,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218566,8 +218004,16 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: This run will generate roughly 0 Mb of data -2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 2: @@ -218587,23 +218033,19 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 52.4%. -2: The balanceable part of the MD step is 0%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.1%. +2: Average load imbalance: 20.8%. +2: The balanceable part of the MD step is 11%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 2.4%. 2: 2: -2: NOTE: 44 % of the run time was spent in domain decomposition, -2: 0 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) -2: -2: NOTE: 18 % of the run time was spent communicating energies, +2: NOTE: 50 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 0.885 0.231 382.9 +2: Time: 7.594 1.899 400.0 2: (ns/day) (hour/ns) -2: Performance: 3.649 6.578 -2: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +2: Performance: 0.444 54.008 +2: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 2: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerStopSignalClient.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 2: Overriding nsteps with value passed on the command line: 4 steps, 0.00781 ps 2: Changing nstlist from 10 to 1, rlist from 1.057 to 1 @@ -218623,29 +218065,21 @@ 2: 2: Dynamic load balancing report: 2: DLB was off during the run due to low measured imbalance. -2: Average load imbalance: 23.9%. -2: The balanceable part of the MD step is 0%, load imbalance is computed from this. -2: Part of the total run time spent waiting due to load imbalance: 0.0%. -2: +2: Average load imbalance: 22.7%. +2: The balanceable part of the MD step is 11%, load imbalance is computed from this. +2: Part of the total run time spent waiting due to load imbalance: 2.4%. 2: -2: NOTE: 38 % of the run time was spent in domain decomposition, -2: 0 % of the run time was spent in pair search, -2: you might want to increase nstlist (this has no effect on accuracy) 2: -2: NOTE: 18 % of the run time was spent communicating energies, +2: NOTE: 50 % of the run time was spent communicating energies, 2: you might want to increase some nst* mdp options 2: 2: Core t (s) Wall t (s) (%) -2: Time: 1.454 0.370 393.1 +2: Time: 7.530 1.883 400.0 2: (ns/day) (hour/ns) -2: Performance: 0.913 26.296 -2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (4204 ms) +2: Performance: 0.179 133.884 +2: [ OK ] GmxApiTest.ApiRunnerStopSignalClient (4415 ms) 2: [ RUN ] GmxApiTest.SystemConstruction -2: Setting the LD random seed to -1094799873 -2: Setting the LD random seed to -25495118 -2: -2: Generated 331705 of the 331705 non-bonded parameter combinations -2: Generating 1-4 interactions: fudge = 0.5 +2: Setting the LD random seed to -1090584650 2: 2: Generated 331705 of the 331705 non-bonded parameter combinations 2: Generating 1-4 interactions: fudge = 0.5 @@ -218664,14 +218098,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218680,8 +218106,20 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: 2: This run will generate roughly 0 Mb of data 2: +2: There were 2 NOTEs +2: Setting the LD random seed to -32777 +2: +2: Generated 331705 of the 331705 non-bonded parameter combinations +2: Generating 1-4 interactions: fudge = 0.5 +2: 2: Generated 331705 of the 331705 1-4 parameter combinations 2: 2: Excluding 2 bonded neighbours molecule type 'SOL' @@ -218696,14 +218134,6 @@ 2: 2: Number of degrees of freedom in T-Coupling group System is 18.00 2: -2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: -2: You are using a plain Coulomb cut-off, which might produce artifacts. -2: You might want to consider using PME electrostatics. -2: -2: -2: -2: There were 2 NOTEs -2: 2: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 2: 2: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218712,18 +218142,26 @@ 2: 2: Note that mdrun will redetermine rlist based on the actual pair-list setup 2: +2: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_SystemConstruction_input.mdp]: +2: You are using a plain Coulomb cut-off, which might produce artifacts. +2: You might want to consider using PME electrostatics. +2: +2: +2: +2: There were 2 NOTEs +2: 2: This run will generate roughly 0 Mb of data -2: [ OK ] GmxApiTest.SystemConstruction (2151 ms) +2: [ OK ] GmxApiTest.SystemConstruction (907 ms) 2: [ RUN ] GmxApiTest.SaneVersionComparisons 2: [ OK ] GmxApiTest.SaneVersionComparisons (0 ms) 2: [ RUN ] GmxApiTest.VersionNamed0_1_Features 2: [ OK ] GmxApiTest.VersionNamed0_1_Features (0 ms) -2: [----------] 13 tests from GmxApiTest (29480 ms total) +2: [----------] 13 tests from GmxApiTest (14952 ms total) 2: 2: [----------] Global test environment tear-down -2: [==========] 13 tests from 1 test suite ran. (29835 ms total) +2: [==========] 13 tests from 1 test suite ran. (14990 ms total) 2: [ PASSED ] 13 tests. - 2/91 Test #2: GmxapiMpiTests ............................... Passed 31.37 sec + 2/91 Test #2: GmxapiMpiTests ............................... Passed 15.37 sec test 3 Start 3: GmxapiInternalInterfaceTests @@ -218751,7 +218189,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1620067461 +3: Setting the LD random seed to -914630725 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -218770,7 +218208,7 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (2171 ms) +3: [ OK ] GmxApiTest.BuildApiWorkflowImpl (546 ms) 3: [ RUN ] GmxApiTest.CreateApiWorkflow 3: Generating 1-4 interactions: fudge = 0.5 3: @@ -218789,7 +218227,7 @@ 3: 3: 3: There were 2 NOTEs -3: Setting the LD random seed to -1112580131 +3: Setting the LD random seed to 2128374391 3: 3: Generated 331705 of the 331705 non-bonded parameter combinations 3: @@ -218808,13 +218246,13 @@ 3: Note that mdrun will redetermine rlist based on the actual pair-list setup 3: 3: This run will generate roughly 0 Mb of data -3: [ OK ] GmxApiTest.CreateApiWorkflow (1958 ms) -3: [----------] 2 tests from GmxApiTest (4131 ms total) +3: [ OK ] GmxApiTest.CreateApiWorkflow (194 ms) +3: [----------] 2 tests from GmxApiTest (740 ms total) 3: 3: [----------] Global test environment tear-down -3: [==========] 2 tests from 1 test suite ran. (4390 ms total) +3: [==========] 2 tests from 1 test suite ran. (772 ms total) 3: [ PASSED ] 2 tests. - 3/91 Test #3: GmxapiInternalInterfaceTests ................. Passed 5.29 sec + 3/91 Test #3: GmxapiInternalInterfaceTests ................. Passed 1.08 sec test 4 Start 4: GmxapiInternalsMpiTests @@ -218825,11 +218263,7 @@ 4: [----------] Global test environment set-up. 4: [----------] 2 tests from GmxApiTest 4: [ RUN ] GmxApiTest.BuildApiWorkflowImpl -4: Setting the LD random seed to -403702049 -4: Setting the LD random seed to -95754369 -4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 +4: Setting the LD random seed to -1107607553 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -218848,14 +218282,6 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218864,7 +218290,19 @@ 4: 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: 4: This run will generate roughly 0 Mb of data +4: Setting the LD random seed to -663761 +4: +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -218880,14 +218318,6 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218897,13 +218327,17 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (2512 ms) -4: [ RUN ] GmxApiTest.CreateApiWorkflow -4: Setting the LD random seed to 532583594 -4: Setting the LD random seed to 2094890874 4: -4: Generated 331705 of the 331705 non-bonded parameter combinations -4: Generating 1-4 interactions: fudge = 0.5 +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: [ OK ] GmxApiTest.BuildApiWorkflowImpl (1104 ms) +4: [ RUN ] GmxApiTest.CreateApiWorkflow +4: Setting the LD random seed to -277121123 4: 4: Generated 331705 of the 331705 non-bonded parameter combinations 4: Generating 1-4 interactions: fudge = 0.5 @@ -218939,6 +218373,10 @@ 4: 4: 4: There were 2 NOTEs +4: Setting the LD random seed to -1241551010 +4: +4: Generated 331705 of the 331705 non-bonded parameter combinations +4: Generating 1-4 interactions: fudge = 0.5 4: 4: Generated 331705 of the 331705 1-4 parameter combinations 4: @@ -218954,14 +218392,6 @@ 4: 4: Number of degrees of freedom in T-Coupling group System is 18.00 4: -4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: -4: You are using a plain Coulomb cut-off, which might produce artifacts. -4: You might want to consider using PME electrostatics. -4: -4: -4: -4: There were 2 NOTEs -4: 4: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 4: 4: Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm @@ -218971,13 +218401,21 @@ 4: Note that mdrun will redetermine rlist based on the actual pair-list setup 4: 4: This run will generate roughly 0 Mb of data -4: [ OK ] GmxApiTest.CreateApiWorkflow (2506 ms) -4: [----------] 2 tests from GmxApiTest (5019 ms total) +4: +4: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]: +4: You are using a plain Coulomb cut-off, which might produce artifacts. +4: You might want to consider using PME electrostatics. +4: +4: +4: +4: There were 2 NOTEs +4: [ OK ] GmxApiTest.CreateApiWorkflow (603 ms) +4: [----------] 2 tests from GmxApiTest (1707 ms total) 4: 4: [----------] Global test environment tear-down -4: [==========] 2 tests from 1 test suite ran. (5381 ms total) +4: [==========] 2 tests from 1 test suite ran. (1747 ms total) 4: [ PASSED ] 2 tests. - 4/91 Test #4: GmxapiInternalsMpiTests ...................... Passed 6.98 sec + 4/91 Test #4: GmxapiInternalsMpiTests ...................... Passed 2.20 sec test 5 Start 5: NbLibListedForcesTests @@ -219002,8 +218440,8 @@ 5: [ RUN ] NBlibTest.EndToEndListedComparison 5: [ OK ] NBlibTest.EndToEndListedComparison (0 ms) 5: [ RUN ] NBlibTest.shiftForcesAreCorrect -5: [ OK ] NBlibTest.shiftForcesAreCorrect (121 ms) -5: [----------] 8 tests from NBlibTest (122 ms total) +5: [ OK ] NBlibTest.shiftForcesAreCorrect (20 ms) +5: [----------] 8 tests from NBlibTest (21 ms total) 5: 5: [----------] 1 test from Kernels 5: [ RUN ] Kernels.HarmonicScalarKernelCanCompute @@ -219023,14 +218461,14 @@ 5: [ RUN ] ThreeCenter.ListedForcesLinearAngleTest 5: [ OK ] ThreeCenter.ListedForcesLinearAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesCrossBondBondTest -5: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (12 ms) +5: [ OK ] ThreeCenter.ListedForcesCrossBondBondTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesCrossBondAngleTest 5: [ OK ] ThreeCenter.ListedForcesCrossBondAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesQuarticAngleTest 5: [ OK ] ThreeCenter.ListedForcesQuarticAngleTest (0 ms) 5: [ RUN ] ThreeCenter.ListedForcesRestrictedAngleTest 5: [ OK ] ThreeCenter.ListedForcesRestrictedAngleTest (0 ms) -5: [----------] 7 tests from ThreeCenter (13 ms total) +5: [----------] 7 tests from ThreeCenter (0 ms total) 5: 5: [----------] 5 tests from TwoCenter 5: [ RUN ] TwoCenter.ListedForcesHarmonicBondTest @@ -219060,8 +218498,8 @@ 5: 5: [----------] 1 test from LinearChainDataFixture 5: [ RUN ] LinearChainDataFixture.Multithreading -5: [ OK ] LinearChainDataFixture.Multithreading (86 ms) -5: [----------] 1 test from LinearChainDataFixture (86 ms total) +5: [ OK ] LinearChainDataFixture.Multithreading (0 ms) +5: [----------] 1 test from LinearChainDataFixture (0 ms total) 5: 5: [----------] 2 tests from ListedShims 5: [ RUN ] ListedShims.ParameterConversion @@ -219141,9 +218579,9 @@ 5: [----------] 1 test from ListedTransformations (0 ms total) 5: 5: [----------] Global test environment tear-down -5: [==========] 44 tests from 22 test suites ran. (224 ms total) +5: [==========] 44 tests from 22 test suites ran. (24 ms total) 5: [ PASSED ] 44 tests. - 5/91 Test #5: NbLibListedForcesTests ....................... Passed 1.16 sec + 5/91 Test #5: NbLibListedForcesTests ....................... Passed 0.32 sec test 6 Start 6: NbLibSamplesTestArgon @@ -219154,7 +218592,7 @@ 6: final forces on particle 0: x -0.412993 y -1.098256 z -0.113191 6: initial position of particle 0: x 0.794000 y 1.439000 z 0.610000 6: final position of particle 0: x 0.789162 y 1.271508 z 0.819867 - 6/91 Test #6: NbLibSamplesTestArgon ........................ Passed 0.43 sec + 6/91 Test #6: NbLibSamplesTestArgon ........................ Passed 0.26 sec test 7 Start 7: NbLibSamplesTestMethaneWater @@ -219163,7 +218601,7 @@ 7: Test timeout computed to be: 1500 7: initial position of particle 0: x 0.005000 y 0.600000 z 0.244000 7: final position of particle 9: x 77.358398 y 5.324913 z -80.600098 - 7/91 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.55 sec + 7/91 Test #7: NbLibSamplesTestMethaneWater ................. Passed 0.41 sec test 8 Start 8: NbLibUtilTests @@ -219216,7 +218654,7 @@ 8: [----------] Global test environment tear-down 8: [==========] 16 tests from 2 test suites ran. (0 ms total) 8: [ PASSED ] 16 tests. - 8/91 Test #8: NbLibUtilTests ............................... Passed 1.01 sec + 8/91 Test #8: NbLibUtilTests ............................... Passed 0.30 sec test 9 Start 9: NbLibSetupTests @@ -219351,9 +218789,9 @@ 9: [----------] 1 test from VirialsTest (0 ms total) 9: 9: [----------] Global test environment tear-down -9: [==========] 57 tests from 3 test suites ran. (3 ms total) +9: [==========] 57 tests from 3 test suites ran. (2 ms total) 9: [ PASSED ] 57 tests. - 9/91 Test #9: NbLibSetupTests .............................. Passed 1.16 sec + 9/91 Test #9: NbLibSetupTests .............................. Passed 0.34 sec test 10 Start 10: NbLibTprTests @@ -219396,7 +218834,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.SimDBTprIsCreated (84 ms) +10: [ OK ] TprReaderTest.SimDBTprIsCreated (10 ms) 10: [ RUN ] TprReaderTest.Spc2Reads 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_Spc2Reads_input.mdp]: @@ -219440,7 +218878,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.Spc2Reads (39 ms) +10: [ OK ] TprReaderTest.Spc2Reads (4 ms) 10: [ RUN ] TprReaderTest.ArgonImportedDataIsCorrect 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_ArgonImportedDataIsCorrect_input.mdp]: @@ -219474,7 +218912,7 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (36 ms) +10: [ OK ] TprReaderTest.ArgonImportedDataIsCorrect (5 ms) 10: [ RUN ] TprReaderTest.FCfromTprDataWorks 10: 10: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/tests/Testing/Temporary/TprReaderTest_FCfromTprDataWorks_input.mdp]: @@ -219508,13 +218946,13 @@ 10: Note that mdrun will redetermine rlist based on the actual pair-list setup 10: 10: This run will generate roughly 0 Mb of data -10: [ OK ] TprReaderTest.FCfromTprDataWorks (40 ms) -10: [----------] 4 tests from TprReaderTest (201 ms total) +10: [ OK ] TprReaderTest.FCfromTprDataWorks (4 ms) +10: [----------] 4 tests from TprReaderTest (25 ms total) 10: 10: [----------] Global test environment tear-down -10: [==========] 4 tests from 1 test suite ran. (440 ms total) +10: [==========] 4 tests from 1 test suite ran. (53 ms total) 10: [ PASSED ] 4 tests. -10/91 Test #10: NbLibTprTests ................................ Passed 1.36 sec +10/91 Test #10: NbLibTprTests ................................ Passed 0.36 sec test 11 Start 11: NbLibIntegrationTests @@ -219525,13 +218963,13 @@ 11: [----------] Global test environment set-up. 11: [----------] 20 tests from NBlibTest 11: [ RUN ] NBlibTest.GmxForceCalculatorCanCompute -11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (1 ms) +11: [ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms) 11: [ RUN ] NBlibTest.ArgonVirialsAreCorrect 11: [ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ArgonEnergiesAreCorrect 11: [ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect -11: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (9 ms) +11: [ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.SpcMethanolForcesAreCorrect 11: [ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.ExpectedNumberOfForces @@ -219545,7 +218983,7 @@ 11: [ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect 11: [ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms) 11: [ RUN ] NBlibTest.CanConstructSimulationState -11: [ OK ] NBlibTest.CanConstructSimulationState (12 ms) +11: [ OK ] NBlibTest.CanConstructSimulationState (0 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN 11: [ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (0 ms) 11: [ RUN ] NBlibTest.SimulationStateThrowsCoordinateINF @@ -219564,12 +219002,12 @@ 11: [ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms) 11: [ RUN ] NBlibTest.SimulationStateHasCorrectVelocities 11: [ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms) -11: [----------] 20 tests from NBlibTest (28 ms total) +11: [----------] 20 tests from NBlibTest (5 ms total) 11: 11: [----------] Global test environment tear-down -11: [==========] 20 tests from 1 test suite ran. (29 ms total) +11: [==========] 20 tests from 1 test suite ran. (5 ms total) 11: [ PASSED ] 20 tests. -11/91 Test #11: NbLibIntegrationTests ........................ Passed 0.89 sec +11/91 Test #11: NbLibIntegrationTests ........................ Passed 0.29 sec test 12 Start 12: NbLibIntegratorTests @@ -219586,7 +219024,7 @@ 12: [----------] Global test environment tear-down 12: [==========] 1 test from 1 test suite ran. (0 ms total) 12: [ PASSED ] 1 test. -12/91 Test #12: NbLibIntegratorTests ......................... Passed 0.94 sec +12/91 Test #12: NbLibIntegratorTests ......................... Passed 0.29 sec test 13 Start 13: TestUtilsUnitTests @@ -219613,10 +219051,10 @@ 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraOutput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraOutput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsMissingInput -13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (12 ms) +13: [ OK ] InteractiveTestHelperTest.DetectsMissingInput (0 ms) 13: [ RUN ] InteractiveTestHelperTest.DetectsExtraInput 13: [ OK ] InteractiveTestHelperTest.DetectsExtraInput (0 ms) -13: [----------] 10 tests from InteractiveTestHelperTest (16 ms total) +13: [----------] 10 tests from InteractiveTestHelperTest (2 ms total) 13: 13: [----------] 34 tests from ReferenceDataTest 13: [ RUN ] ReferenceDataTest.HandlesSimpleData @@ -219646,7 +219084,7 @@ 13: [ RUN ] ReferenceDataTest.HandlesUncheckedDataInCompound 13: [ OK ] ReferenceDataTest.HandlesUncheckedDataInCompound (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesAnys -13: [ OK ] ReferenceDataTest.HandlesAnys (12 ms) +13: [ OK ] ReferenceDataTest.HandlesAnys (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesKeyValueTree 13: [ OK ] ReferenceDataTest.HandlesKeyValueTree (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesKeyValueTreeExtraKey @@ -219662,13 +219100,13 @@ 13: [ RUN ] ReferenceDataTest.HandlesSpecialCharactersInStrings 13: [ OK ] ReferenceDataTest.HandlesSpecialCharactersInStrings (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace -13: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (1 ms) +13: [ OK ] ReferenceDataTest.HandlesStringsWithTextAndWhitespace (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesEmptyStrings 13: [ OK ] ReferenceDataTest.HandlesEmptyStrings (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock 13: [ OK ] ReferenceDataTest.HandlesEmbeddedCdataEndTagInTextBlock (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesSequenceItemIndices -13: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (16 ms) +13: [ OK ] ReferenceDataTest.HandlesSequenceItemIndices (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData 13: [ OK ] ReferenceDataTest.HandlesMultipleChecksAgainstSameData (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesMultipleNullIds @@ -219682,12 +219120,12 @@ 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithValueChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (8 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithTypeChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges -13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (1 ms) +13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithCompoundChanges (0 ms) 13: [ RUN ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries 13: [ OK ] ReferenceDataTest.HandlesUpdateChangedWithRemovedEntries (0 ms) -13: [----------] 34 tests from ReferenceDataTest (48 ms total) +13: [----------] 34 tests from ReferenceDataTest (10 ms total) 13: 13: [----------] 7 tests from FloatingPointDifferenceTest 13: [ RUN ] FloatingPointDifferenceTest.HandlesEqualValues @@ -219725,13 +219163,13 @@ 13: [ RUN ] XvgTests.CheckExtra 13: [ OK ] XvgTests.CheckExtra (0 ms) 13: [ RUN ] XvgTests.ReadIncorrect -13: [ OK ] XvgTests.ReadIncorrect (0 ms) -13: [----------] 4 tests from XvgTests (1 ms total) +13: [ OK ] XvgTests.ReadIncorrect (1 ms) +13: [----------] 4 tests from XvgTests (2 ms total) 13: 13: [----------] Global test environment tear-down -13: [==========] 59 tests from 5 test suites ran. (66 ms total) +13: [==========] 59 tests from 5 test suites ran. (16 ms total) 13: [ PASSED ] 59 tests. -13/91 Test #13: TestUtilsUnitTests ........................... Passed 1.02 sec +13/91 Test #13: TestUtilsUnitTests ........................... Passed 0.31 sec test 14 Start 14: TestUtilsMpiUnitTests @@ -219748,7 +219186,7 @@ 14: [----------] Global test environment tear-down 14: [==========] 1 test from 1 test suite ran. (0 ms total) 14: [ PASSED ] 1 test. -14/91 Test #14: TestUtilsMpiUnitTests ........................ Passed 1.46 sec +14/91 Test #14: TestUtilsMpiUnitTests ........................ Passed 0.37 sec test 15 Start 15: UtilityUnitTests @@ -219813,14 +219251,14 @@ 15: [ RUN ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment 15: [ OK ] AllocatorTest/4.AllocatorAlignAllocatesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment -15: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (8 ms) +15: [ OK ] AllocatorTest/4.VectorAllocatesAndResizesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment 15: [ OK ] AllocatorTest/4.VectorAllocatesAndReservesWithAlignment (0 ms) 15: [ RUN ] AllocatorTest/4.Move 15: [ OK ] AllocatorTest/4.Move (0 ms) 15: [ RUN ] AllocatorTest/4.StatelessAllocatorUsesNoMemory 15: [ OK ] AllocatorTest/4.StatelessAllocatorUsesNoMemory (0 ms) -15: [----------] 5 tests from AllocatorTest/4 (9 ms total) +15: [----------] 5 tests from AllocatorTest/4 (0 ms total) 15: 15: [----------] 5 tests from AllocatorTest/5, where TypeParam = gmx::Allocator, gmx::PageAlignedAllocationPolicy> 15: [ RUN ] AllocatorTest/5.AllocatorAlignAllocatesWithAlignment @@ -220211,7 +219649,7 @@ 15: [ OK ] ArrayRefTest/16.ConstructFromNonConstVectorWorks (0 ms) 15: [ RUN ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks 15: [ OK ] ArrayRefTest/16.ConstructFromStructFieldWithTemplateConstructorWorks (0 ms) -15: [----------] 9 tests from ArrayRefTest/16 (12 ms total) +15: [----------] 9 tests from ArrayRefTest/16 (0 ms total) 15: 15: [----------] 9 tests from ArrayRefTest/17, where TypeParam = gmx::ArrayRef 15: [ RUN ] ArrayRefTest/17.MakeWithAssignmentWorks @@ -220435,7 +219873,7 @@ 15: [ RUN ] LoggerTest.LogsToStream 15: [ OK ] LoggerTest.LogsToStream (0 ms) 15: [ RUN ] LoggerTest.LogsToFile -15: [ OK ] LoggerTest.LogsToFile (21 ms) +15: [ OK ] LoggerTest.LogsToFile (0 ms) 15: [ RUN ] LoggerTest.LevelFilteringWorks 15: [ OK ] LoggerTest.LevelFilteringWorks (0 ms) 15: [ RUN ] LoggerTest.LogsToMultipleStreams @@ -220444,7 +219882,7 @@ 15: [ OK ] LoggerTest.LogsToMultipleFiles (0 ms) 15: [ RUN ] LoggerTest.LogsToStreamAndFile 15: [ OK ] LoggerTest.LogsToStreamAndFile (0 ms) -15: [----------] 7 tests from LoggerTest (22 ms total) +15: [----------] 7 tests from LoggerTest (0 ms total) 15: 15: [----------] 7 tests from MessageStringCollectorTest 15: [ RUN ] MessageStringCollectorTest.CanAddAndClearMessagesNoContext @@ -220622,10 +220060,10 @@ 15: [ RUN ] TextWriterTest.WritesLinesInPartsWithWrapper 15: [ OK ] TextWriterTest.WritesLinesInPartsWithWrapper (0 ms) 15: [ RUN ] TextWriterTest.TracksNewlines -15: [ OK ] TextWriterTest.TracksNewlines (12 ms) +15: [ OK ] TextWriterTest.TracksNewlines (0 ms) 15: [ RUN ] TextWriterTest.PreservesTrailingWhitespace 15: [ OK ] TextWriterTest.PreservesTrailingWhitespace (0 ms) -15: [----------] 6 tests from TextWriterTest (13 ms total) +15: [----------] 6 tests from TextWriterTest (0 ms total) 15: 15: [----------] 1 test from TypeTraitsTest 15: [ RUN ] TypeTraitsTest.IsIntegralConstant @@ -220744,12 +220182,12 @@ 15: [----------] 7 tests from ParsesLinesDifferently/TextReaderTest (0 ms total) 15: 15: [----------] Global test environment tear-down -15: [==========] 400 tests from 62 test suites ran. (67 ms total) +15: [==========] 400 tests from 62 test suites ran. (6 ms total) 15: [ PASSED ] 400 tests. 15: 15: YOU HAVE 1 DISABLED TEST 15: -15/91 Test #15: UtilityUnitTests ............................. Passed 0.95 sec +15/91 Test #15: UtilityUnitTests ............................. Passed 0.32 sec test 16 Start 16: UtilityMpiUnitTests @@ -220760,15 +220198,15 @@ 16: [----------] Global test environment set-up. 16: [----------] 2 tests from PhysicalNodeCommunicatorTest 16: [ RUN ] PhysicalNodeCommunicatorTest.CanConstruct -16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (43 ms) +16: [ OK ] PhysicalNodeCommunicatorTest.CanConstruct (0 ms) 16: [ RUN ] PhysicalNodeCommunicatorTest.CanCallBarrier -16: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (48 ms) -16: [----------] 2 tests from PhysicalNodeCommunicatorTest (110 ms total) +16: [ OK ] PhysicalNodeCommunicatorTest.CanCallBarrier (0 ms) +16: [----------] 2 tests from PhysicalNodeCommunicatorTest (0 ms total) 16: 16: [----------] Global test environment tear-down -16: [==========] 2 tests from 1 test suite ran. (110 ms total) +16: [==========] 2 tests from 1 test suite ran. (0 ms total) 16: [ PASSED ] 2 tests. -16/91 Test #16: UtilityMpiUnitTests .......................... Passed 1.65 sec +16/91 Test #16: UtilityMpiUnitTests .......................... Passed 0.37 sec test 17 Start 17: GmxlibTests @@ -220815,7 +220253,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/17 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/17 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/18 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (8 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/18 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/19 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/19 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/20 @@ -220857,7 +220295,7 @@ 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/38 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/38 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/39 -17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (16 ms) +17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/39 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/40 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/40 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/41 @@ -220922,13 +220360,13 @@ 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/70 (0 ms) 17: [ RUN ] NBInteraction/NonbondedFepTest.testKernel/71 17: [ OK ] NBInteraction/NonbondedFepTest.testKernel/71 (0 ms) -17: [----------] 72 tests from NBInteraction/NonbondedFepTest (54 ms total) +17: [----------] 72 tests from NBInteraction/NonbondedFepTest (9 ms total) 17: 17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/0 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 -17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (16 ms) +17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/1 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/2 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/3 @@ -220937,12 +220375,12 @@ 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/4 (0 ms) 17: [ RUN ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 17: [ OK ] NBInteractionShortDistance/NonbondedFepTest.testKernel/5 (0 ms) -17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (17 ms total) +17: [----------] 6 tests from NBInteractionShortDistance/NonbondedFepTest (0 ms total) 17: 17: [----------] Global test environment tear-down -17: [==========] 78 tests from 2 test suites ran. (72 ms total) +17: [==========] 78 tests from 2 test suites ran. (10 ms total) 17: [ PASSED ] 78 tests. -17/91 Test #17: GmxlibTests .................................. Passed 1.04 sec +17/91 Test #17: GmxlibTests .................................. Passed 0.31 sec test 18 Start 18: MdlibUnitTest @@ -220987,10 +220425,10 @@ 18: 18: [----------] 2 tests from PrEbinTest 18: [ RUN ] PrEbinTest.HandlesAverages -18: [ OK ] PrEbinTest.HandlesAverages (13 ms) +18: [ OK ] PrEbinTest.HandlesAverages (0 ms) 18: [ RUN ] PrEbinTest.HandlesEmptyAverages 18: [ OK ] PrEbinTest.HandlesEmptyAverages (0 ms) -18: [----------] 2 tests from PrEbinTest (14 ms total) +18: [----------] 2 tests from PrEbinTest (0 ms total) 18: 18: [----------] 3 tests from EnergyDriftTracker 18: [ RUN ] EnergyDriftTracker.emptyWorks @@ -221061,7 +220499,7 @@ 18: [ OK ] UpdateGroupsTest.LogsWhenSizesAreInvalid (0 ms) 18: [ RUN ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful 18: [ OK ] UpdateGroupsTest.LogsWhenUpdateGroupsAreNotUseful (0 ms) -18: [----------] 13 tests from UpdateGroupsTest (1 ms total) +18: [----------] 13 tests from UpdateGroupsTest (0 ms total) 18: 18: [----------] 1 test from UpdateGroupsCog 18: [ RUN ] UpdateGroupsCog.ComputesCogs @@ -221079,7 +220517,7 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/0 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (9 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/1 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/2 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/3 @@ -221101,45 +220539,45 @@ 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (30 ms) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/12 (6 ms) 18: [ RUN ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 -18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (32 ms) -18: [----------] 14 tests from WithParameters/ConstraintsTest (88 ms total) +18: [ OK ] WithParameters/ConstraintsTest.SatisfiesConstraints/13 (4 ms) +18: [----------] 14 tests from WithParameters/ConstraintsTest (13 ms total) 18: 18: [----------] 11 tests from WithParameters/EnergyOutputTest 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/0 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_0.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (3 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/0 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/1 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_1.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (10 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/1 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/2 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_2.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/2 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/3 -18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (1 ms) +18: [ OK ] WithParameters/EnergyOutputTest.CheckOutput/3 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/4 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_4.edr as single precision energy file -18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (14 ms) +18: Reading energy frame 0 time 10.100 Reading energy frame 1 time 27.500 Reading energy frame 2 time 44.900 Reading energy frame 3 time 62.300 Reading energy frame 4 time 79.700 Reading energy frame 5 time 97.100 Reading energy frame 6 time 114.500 Reading energy frame 7 time 131.900 Reading energy frame 8 time 149.300 Reading energy frame 9 time 166.700 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/4 (3 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/5 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_5.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/5 (1 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/6 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_6.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (10 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/6 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/7 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_7.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (2 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/7 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/8 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_8.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (1 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/8 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/9 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_9.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (7 ms) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/9 (0 ms) 18: [ RUN ] WithParameters/EnergyOutputTest.CheckOutput/10 18: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/mdlib/tests/Testing/Temporary/WithParameters_EnergyOutputTest_CheckOutput_10.edr as single precision energy file -18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (2 ms) -18: [----------] 11 tests from WithParameters/EnergyOutputTest (70 ms total) +18: Reading energy frame 0 time 10.100 [ OK ] WithParameters/EnergyOutputTest.CheckOutput/10 (0 ms) +18: [----------] 11 tests from WithParameters/EnergyOutputTest (15 ms total) 18: 18: [----------] 24 tests from SimpleTests/CalculateAcceptanceWeightSimple 18: [ RUN ] SimpleTests/CalculateAcceptanceWeightSimple.UnknownCalculationModeThrows/0 @@ -221284,9 +220722,9 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/4 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/4 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/5 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (18 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/5 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/6 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (12 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/6 (2 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/7 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/7 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/8 @@ -221294,18 +220732,18 @@ 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/9 18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/9 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/10 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (3 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/10 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/11 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (10 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/11 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/12 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (2 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/12 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/13 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (2 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/13 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/14 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (10 ms) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/14 (0 ms) 18: [ RUN ] WithParameters/LeapFrogTest.SimpleIntegration/15 -18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (2 ms) -18: [----------] 16 tests from WithParameters/LeapFrogTest (76 ms total) +18: [ OK ] WithParameters/LeapFrogTest.SimpleIntegration/15 (0 ms) +18: [----------] 16 tests from WithParameters/LeapFrogTest (11 ms total) 18: 18: [----------] 140 tests from Cubic/ParrRahmTest 18: [ RUN ] Cubic/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_cubic_box_2_5_boxv__100 @@ -221477,7 +220915,7 @@ 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_cubic_box_10000_boxv_100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 -18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (8 ms) +18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_cubic_box_2_5_boxv__1e_07 @@ -221549,7 +220987,7 @@ 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__100 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 -18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (2 ms) +18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_general_shape_cubic_box_10000_boxv_0 @@ -221588,7 +221026,7 @@ 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_1 (0 ms) 18: [ RUN ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 18: [ OK ] Cubic/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_cubic_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Cubic/ParrRahmTest (31 ms total) +18: [----------] 140 tests from Cubic/ParrRahmTest (6 ms total) 18: 18: [----------] 140 tests from Rectilinear/ParrRahmTest 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rect_box_2_5_boxv__100 @@ -221694,7 +221132,7 @@ 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 -18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (12 ms) +18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 18: [ OK ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_0 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Isotropic_pmt_general_shape_rect_box_10000_boxv_1e_07 @@ -221871,7 +221309,7 @@ 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_1 (0 ms) 18: [ RUN ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 18: [ OK ] Rectilinear/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rect_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Rectilinear/ParrRahmTest (35 ms total) +18: [----------] 140 tests from Rectilinear/ParrRahmTest (6 ms total) 18: 18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_2_5_boxv__100 @@ -221893,7 +221331,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (8 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rds_box_10000_boxv_1e_07 @@ -221955,7 +221393,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (8 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rds_box_10000_boxv_100 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Isotropic_pmt_general_shape_rds_box_2_5_boxv__100 @@ -222049,7 +221487,7 @@ 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 -18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (3 ms) +18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_0 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1e_07 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_part_unif_diag_shape_rds_box_2_5_boxv_1 @@ -222154,7 +221592,7 @@ 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 18: [ OK ] RhombDodecXYSquare/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rds_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (33 ms total) +18: [----------] 140 tests from RhombDodecXYSquare/ParrRahmTest (6 ms total) 18: 18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 @@ -222216,7 +221654,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (8 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_rdh_box_2_5_boxv_0 @@ -222300,7 +221738,7 @@ 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__100 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 -18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (2 ms) +18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_rdh_box_2_5_boxv_0 @@ -222437,7 +221875,7 @@ 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_1 (0 ms) 18: [ RUN ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 18: [ OK ] RhombDodecXYHex/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_rdh_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (23 ms total) +18: [----------] 140 tests from RhombDodecXYHex/ParrRahmTest (6 ms total) 18: 18: [----------] 140 tests from TruncOct/ParrRahmTest 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_to_box_2_5_boxv__100 @@ -222525,7 +221963,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_diagonal_shape_to_box_10000_boxv_100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 -18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (6 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__100 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 18: [ OK ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Isotropic_pmt_general_shape_to_box_2_5_boxv__1e_07 @@ -222659,7 +222097,7 @@ 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_0 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 -18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (4 ms) +18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1e_07 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_diagonal_shape_to_box_10000_boxv_100 @@ -222720,7 +222158,7 @@ 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_1 (0 ms) 18: [ RUN ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 18: [ OK ] TruncOct/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_to_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from TruncOct/ParrRahmTest (35 ms total) +18: [----------] 140 tests from TruncOct/ParrRahmTest (8 ms total) 18: 18: [----------] 140 tests from Other/ParrRahmTest 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_2_5_boxv__100 @@ -222752,7 +222190,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_unif_diag_shape_other_box_10000_boxv_100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 -18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (2 ms) +18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Isotropic_pmt_part_unif_diag_shape_other_box_2_5_boxv__1e_07 @@ -222880,7 +222318,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__100 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 -18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (4 ms) +18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_unif_diag_shape_other_box_10000_boxv_0 @@ -222952,7 +222390,7 @@ 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 -18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (8 ms) +18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv__1e_07 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_0 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_general_shape_other_box_2_5_boxv_1e_07 @@ -223003,7 +222441,7 @@ 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_1 (0 ms) 18: [ RUN ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 18: [ OK ] Other/ParrRahmTest.Works/Anisotropic_pmt_extreme_shape_other_box_10000_boxv_100 (0 ms) -18: [----------] 140 tests from Other/ParrRahmTest (27 ms total) +18: [----------] 140 tests from Other/ParrRahmTest (11 ms total) 18: 18: [----------] 13 tests from WithParameters/SettleTest 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/0 @@ -223019,25 +222457,25 @@ 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/5 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/5 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/6 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (8 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/6 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/7 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/7 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/8 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (1 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/8 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/9 18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/9 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/10 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (1 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/10 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/11 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (1 ms) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/11 (0 ms) 18: [ RUN ] WithParameters/SettleTest.SatisfiesConstraints/12 -18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (10 ms) -18: [----------] 13 tests from WithParameters/SettleTest (27 ms total) +18: [ OK ] WithParameters/SettleTest.SatisfiesConstraints/12 (0 ms) +18: [----------] 13 tests from WithParameters/SettleTest (5 ms total) 18: 18: [----------] Global test environment tear-down -18: [==========] 999 tests from 25 test suites ran. (479 ms total) +18: [==========] 999 tests from 25 test suites ran. (93 ms total) 18: [ PASSED ] 999 tests. -18/91 Test #18: MdlibUnitTest ................................ Passed 1.77 sec +18/91 Test #18: MdlibUnitTest ................................ Passed 0.53 sec test 19 Start 19: AwhTest @@ -223057,20 +222495,20 @@ 19: 19: [----------] 1 test from BiasTest 19: [ RUN ] BiasTest.DetectsCovering -19: [ OK ] BiasTest.DetectsCovering (1 ms) -19: [----------] 1 test from BiasTest (1 ms total) +19: [ OK ] BiasTest.DetectsCovering (0 ms) +19: [----------] 1 test from BiasTest (0 ms total) 19: 19: [----------] 1 test from biasGridTest 19: [ RUN ] biasGridTest.neighborhood -19: [ OK ] biasGridTest.neighborhood (1 ms) -19: [----------] 1 test from biasGridTest (1 ms total) +19: [ OK ] biasGridTest.neighborhood (0 ms) +19: [----------] 1 test from biasGridTest (0 ms total) 19: 19: [----------] 2 tests from BiasFepLambdaStateTest 19: [ RUN ] BiasFepLambdaStateTest.DetectsCovering -19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (12 ms) +19: [ OK ] BiasFepLambdaStateTest.DetectsCovering (1 ms) 19: [ RUN ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy 19: [ OK ] BiasFepLambdaStateTest.DetectsLargeNegativeForeignEnergy (0 ms) -19: [----------] 2 tests from BiasFepLambdaStateTest (13 ms total) +19: [----------] 2 tests from BiasFepLambdaStateTest (2 ms total) 19: 19: [----------] 8 tests from WithParameters/BiasTest 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/0 @@ -223082,21 +222520,21 @@ 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/3 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 -19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (1 ms) +19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/4 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/5 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/6 (0 ms) 19: [ RUN ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 19: [ OK ] WithParameters/BiasTest.ForcesBiasPmfWeightSum/7 (0 ms) -19: [----------] 8 tests from WithParameters/BiasTest (14 ms total) +19: [----------] 8 tests from WithParameters/BiasTest (3 ms total) 19: 19: [----------] 2 tests from WithParameters/BiasStateTest 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/0 19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/0 (0 ms) 19: [ RUN ] WithParameters/BiasStateTest.InitializesFromFile/1 19: [ OK ] WithParameters/BiasStateTest.InitializesFromFile/1 (0 ms) -19: [----------] 2 tests from WithParameters/BiasStateTest (5 ms total) +19: [----------] 2 tests from WithParameters/BiasStateTest (0 ms total) 19: 19: [----------] 1 test from WithParameters/UserInputTest 19: [ RUN ] WithParameters/UserInputTest.ParsesUser3DInput/0 @@ -223105,28 +222543,28 @@ 19: 19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (29 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/0 (4 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (37 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/1 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (32 ms) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/2 (3 ms) 19: [ RUN ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 -19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (17 ms) -19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (126 ms total) +19: [ OK ] WithParameters/BiasFepLambdaStateTest.ForcesBiasPmf/3 (3 ms) +19: [----------] 4 tests from WithParameters/BiasFepLambdaStateTest (16 ms total) 19: 19: [----------] 3 tests from WithParameters/FrictionMetricTest 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/0 19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/0 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/1 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (1 ms) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/1 (0 ms) 19: [ RUN ] WithParameters/FrictionMetricTest.FrictionMetric/2 -19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (88 ms) -19: [----------] 3 tests from WithParameters/FrictionMetricTest (101 ms total) +19: [ OK ] WithParameters/FrictionMetricTest.FrictionMetric/2 (12 ms) +19: [----------] 3 tests from WithParameters/FrictionMetricTest (14 ms total) 19: 19: [----------] Global test environment tear-down -19: [==========] 25 tests from 9 test suites ran. (265 ms total) +19: [==========] 25 tests from 9 test suites ran. (39 ms total) 19: [ PASSED ] 25 tests. -19/91 Test #19: AwhTest ...................................... Passed 1.13 sec +19/91 Test #19: AwhTest ...................................... Passed 0.34 sec test 20 Start 20: DensityFittingAppliedForcesUnitTest @@ -223140,7 +222578,7 @@ 20: [ OK ] DensityFittingTest.ForceProviderLackingInputThrows (0 ms) 20: [ RUN ] DensityFittingTest.SingleAtom 20: [ OK ] DensityFittingTest.SingleAtom (0 ms) -20: [----------] 2 tests from DensityFittingTest (1 ms total) +20: [----------] 2 tests from DensityFittingTest (0 ms total) 20: 20: [----------] 7 tests from DensityFittingAmplitudeLookupTest 20: [ RUN ] DensityFittingAmplitudeLookupTest.Unity @@ -223184,9 +222622,9 @@ 20: [----------] 8 tests from DensityFittingOptionsTest (0 ms total) 20: 20: [----------] Global test environment tear-down -20: [==========] 18 tests from 4 test suites ran. (2 ms total) +20: [==========] 18 tests from 4 test suites ran. (1 ms total) 20: [ PASSED ] 18 tests. -20/91 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.87 sec +20/91 Test #20: DensityFittingAppliedForcesUnitTest .......... Passed 0.31 sec test 21 Start 21: QMMMAppliedForcesUnitTest @@ -223231,7 +222669,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to -822689805 +21: Setting the LD random seed to 1610258385 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -223242,7 +222680,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (13 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMNoLink (178 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.mdp]: @@ -223267,7 +222705,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersSeondAndForthQMNoLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to -243408964 +21: Setting the LD random seed to -1120011468 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -223278,7 +222716,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (20 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersSeondAndForthQMNoLink (113 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.mdp]: @@ -223303,7 +222741,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_FourWatersFirstQMWithLink_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to 1826612223 +21: Setting the LD random seed to -1116471606 21: 21: Generated 10 of the 10 non-bonded parameter combinations 21: @@ -223314,7 +222752,7 @@ 21: There are: 4 Water residues 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (19 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.FourWatersFirstQMWithLink (347 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.mdp]: @@ -223339,7 +222777,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksNoConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to 1857939453 +21: Setting the LD random seed to 769613423 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -223359,7 +222797,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (56 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksNoConstraints (7 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.mdp]: @@ -223395,7 +222833,7 @@ 21: There were 5 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_AlanineDipeptideWithLinksWithConstraints_alanine_vacuo.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to 2013250930 +21: Setting the LD random seed to 2010667003 21: 21: Generated 2145 of the 2145 non-bonded parameter combinations 21: @@ -223417,7 +222855,7 @@ 21: Note that mdrun will redetermine rlist based on the actual pair-list setup 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (70 ms) +21: [ OK ] QMMMTopologyPreprocessorTest.AlanineDipeptideWithLinksWithConstraints (200 ms) 21: [ RUN ] QMMMTopologyPreprocessorTest.RemovingQMVsites 21: 21: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.mdp]: @@ -223441,7 +222879,7 @@ 21: There were 3 NOTEs 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 21: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/qmmm/tests/Testing/Temporary/QMMMTopologyPreprocessorTest_RemovingQMVsites_vsite_test.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -21: Setting the LD random seed to -20987913 +21: Setting the LD random seed to -740836998 21: 21: Generated 3 of the 6 non-bonded parameter combinations 21: @@ -223453,8 +222891,8 @@ 21: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 21: 21: This run will generate roughly 0 Mb of data -21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (23 ms) -21: [----------] 7 tests from QMMMTopologyPreprocessorTest (205 ms total) +21: [ OK ] QMMMTopologyPreprocessorTest.RemovingQMVsites (114 ms) +21: [----------] 7 tests from QMMMTopologyPreprocessorTest (962 ms total) 21: 21: [----------] 9 tests from QMMMOptionsTest 21: [ RUN ] QMMMOptionsTest.DefaultParameters @@ -223474,8 +222912,8 @@ 21: [ RUN ] QMMMOptionsTest.InternalsToKvtAndBack 21: [ OK ] QMMMOptionsTest.InternalsToKvtAndBack (0 ms) 21: [ RUN ] QMMMOptionsTest.CP2KInputProcessing -21: [ OK ] QMMMOptionsTest.CP2KInputProcessing (12 ms) -21: [----------] 9 tests from QMMMOptionsTest (14 ms total) +21: [ OK ] QMMMOptionsTest.CP2KInputProcessing (0 ms) +21: [----------] 9 tests from QMMMOptionsTest (1 ms total) 21: 21: [----------] 1 test from QMMMForceProviderTest 21: [ RUN ] QMMMForceProviderTest.CanConstructOrNot @@ -223488,9 +222926,9 @@ 21: [----------] 1 test from QMMMTest (0 ms total) 21: 21: [----------] Global test environment tear-down -21: [==========] 21 tests from 5 test suites ran. (220 ms total) +21: [==========] 21 tests from 5 test suites ran. (964 ms total) 21: [ PASSED ] 21 tests. -21/91 Test #21: QMMMAppliedForcesUnitTest .................... Passed 1.10 sec +21/91 Test #21: QMMMAppliedForcesUnitTest .................... Passed 1.25 sec test 22 Start 22: ColvarsAppliedForcesUnitTest @@ -223537,7 +222975,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsOptionsTest_InternalsToKvtAndBack_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -507514753 +22: Setting the LD random seed to 536608245 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223548,10 +222986,10 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (36 ms) +22: [ OK ] ColvarsOptionsTest.InternalsToKvtAndBack (4 ms) 22: [ RUN ] ColvarsOptionsTest.RetrieveEdrFilename 22: [ OK ] ColvarsOptionsTest.RetrieveEdrFilename (0 ms) -22: [----------] 6 tests from ColvarsOptionsTest (37 ms total) +22: [----------] 6 tests from ColvarsOptionsTest (5 ms total) 22: 22: [----------] 4 tests from ColvarsPreProcessorTest 22: [ RUN ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess @@ -223578,7 +223016,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CanConstructColvarsPreProcess_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to 913768191 +22: Setting the LD random seed to -881918986 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223589,7 +223027,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (32 ms) +22: [ OK ] ColvarsPreProcessorTest.CanConstructColvarsPreProcess (3 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckValuesFourWaters 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.mdp]: @@ -223614,7 +223052,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckValuesFourWaters_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to 2128521739 +22: Setting the LD random seed to -1644205137 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223625,7 +223063,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (54 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckValuesFourWaters (4 ms) 22: [ RUN ] ColvarsPreProcessorTest.CheckNestedInputFiles 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.mdp]: @@ -223650,7 +223088,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_CheckNestedInputFiles_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -22153353 +22: Setting the LD random seed to -3286147 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223661,7 +223099,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (51 ms) +22: [ OK ] ColvarsPreProcessorTest.CheckNestedInputFiles (8 ms) 22: [ RUN ] ColvarsPreProcessorTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.mdp]: @@ -223686,7 +223124,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsPreProcessorTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -186844165 +22: Setting the LD random seed to 1975967598 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223697,8 +223135,8 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (37 ms) -22: [----------] 4 tests from ColvarsPreProcessorTest (176 ms total) +22: [ OK ] ColvarsPreProcessorTest.WrongColvarsInput (4 ms) +22: [----------] 4 tests from ColvarsPreProcessorTest (20 ms total) 22: 22: [----------] 5 tests from ColvarsForceProviderTest 22: [ RUN ] ColvarsForceProviderTest.CanConstructOrNot @@ -223727,7 +223165,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_SimpleInputs_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to 2134625749 +22: Setting the LD random seed to -554766409 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223738,7 +223176,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.SimpleInputs (41 ms) +22: [ OK ] ColvarsForceProviderTest.SimpleInputs (4 ms) 22: [ RUN ] ColvarsForceProviderTest.WrongColvarsInput 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.mdp]: @@ -223763,7 +223201,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_WrongColvarsInput_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -134292225 +22: Setting the LD random seed to -1080191245 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223774,7 +223212,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (32 ms) +22: [ OK ] ColvarsForceProviderTest.WrongColvarsInput (3 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForces4water 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.mdp]: @@ -223799,7 +223237,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForces4water_4water.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -307233125 +22: Setting the LD random seed to -33816721 22: 22: Generated 10 of the 10 non-bonded parameter combinations 22: @@ -223810,7 +223248,7 @@ 22: There are: 4 Water residues 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (141 ms) +22: [ OK ] ColvarsForceProviderTest.CalculateForces4water (74 ms) 22: [ RUN ] ColvarsForceProviderTest.CalculateForcesAlanine 22: 22: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.mdp]: @@ -223835,7 +223273,7 @@ 22: There were 3 NOTEs 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 22: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/applied_forces/colvars/tests/Testing/Temporary/ColvarsForceProviderTest_CalculateForcesAlanine_ala.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -22: Setting the LD random seed to -1111557149 +22: Setting the LD random seed to -77235474 22: 22: Generated 2211 of the 2211 non-bonded parameter combinations 22: @@ -223855,13 +223293,13 @@ 22: Note that mdrun will redetermine rlist based on the actual pair-list setup 22: 22: This run will generate roughly 0 Mb of data -22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (155 ms) -22: [----------] 5 tests from ColvarsForceProviderTest (373 ms total) +22: [ OK ] ColvarsForceProviderTest.CalculateForcesAlanine (22 ms) +22: [----------] 5 tests from ColvarsForceProviderTest (104 ms total) 22: 22: [----------] Global test environment tear-down -22: [==========] 16 tests from 4 test suites ran. (588 ms total) +22: [==========] 16 tests from 4 test suites ran. (131 ms total) 22: [ PASSED ] 16 tests. -22/91 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 1.49 sec +22/91 Test #22: ColvarsAppliedForcesUnitTest ................. Passed 0.44 sec test 23 Start 23: AppliedForcesUnitTest @@ -223882,7 +223320,7 @@ 23: [----------] Global test environment tear-down 23: [==========] 3 tests from 1 test suite ran. (0 ms total) 23: [ PASSED ] 3 tests. -23/91 Test #23: AppliedForcesUnitTest ........................ Passed 0.88 sec +23/91 Test #23: AppliedForcesUnitTest ........................ Passed 0.30 sec test 24 Start 24: ListedForcesTest @@ -223913,7 +223351,7 @@ 24: [ RUN ] Bond/ListedForcesTest.Ifunc/9 24: [ OK ] Bond/ListedForcesTest.Ifunc/9 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/10 -24: [ OK ] Bond/ListedForcesTest.Ifunc/10 (8 ms) +24: [ OK ] Bond/ListedForcesTest.Ifunc/10 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/11 24: [ OK ] Bond/ListedForcesTest.Ifunc/11 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/12 @@ -223940,7 +223378,7 @@ 24: [ OK ] Bond/ListedForcesTest.Ifunc/22 (0 ms) 24: [ RUN ] Bond/ListedForcesTest.Ifunc/23 24: [ OK ] Bond/ListedForcesTest.Ifunc/23 (0 ms) -24: [----------] 24 tests from Bond/ListedForcesTest (14 ms total) +24: [----------] 24 tests from Bond/ListedForcesTest (2 ms total) 24: 24: [----------] 33 tests from Angle/ListedForcesTest 24: [ RUN ] Angle/ListedForcesTest.Ifunc/0 @@ -223950,7 +223388,7 @@ 24: [ RUN ] Angle/ListedForcesTest.Ifunc/2 24: [ OK ] Angle/ListedForcesTest.Ifunc/2 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/3 -24: [ OK ] Angle/ListedForcesTest.Ifunc/3 (12 ms) +24: [ OK ] Angle/ListedForcesTest.Ifunc/3 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/4 24: [ OK ] Angle/ListedForcesTest.Ifunc/4 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/5 @@ -224009,13 +223447,13 @@ 24: [ OK ] Angle/ListedForcesTest.Ifunc/31 (0 ms) 24: [ RUN ] Angle/ListedForcesTest.Ifunc/32 24: [ OK ] Angle/ListedForcesTest.Ifunc/32 (0 ms) -24: [----------] 33 tests from Angle/ListedForcesTest (32 ms total) +24: [----------] 33 tests from Angle/ListedForcesTest (3 ms total) 24: 24: [----------] 18 tests from Dihedral/ListedForcesTest 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/0 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/0 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/1 -24: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (12 ms) +24: [ OK ] Dihedral/ListedForcesTest.Ifunc/1 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/2 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/2 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/3 @@ -224041,14 +223479,14 @@ 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/13 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/13 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/14 -24: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (12 ms) +24: [ OK ] Dihedral/ListedForcesTest.Ifunc/14 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/15 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/15 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/16 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Dihedral/ListedForcesTest.Ifunc/17 24: [ OK ] Dihedral/ListedForcesTest.Ifunc/17 (0 ms) -24: [----------] 18 tests from Dihedral/ListedForcesTest (29 ms total) +24: [----------] 18 tests from Dihedral/ListedForcesTest (2 ms total) 24: 24: [----------] 12 tests from Polarize/ListedForcesTest 24: [ RUN ] Polarize/ListedForcesTest.Ifunc/0 @@ -224085,7 +223523,7 @@ 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/2 24: [ OK ] Restraints/ListedForcesTest.Ifunc/2 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/3 -24: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (16 ms) +24: [ OK ] Restraints/ListedForcesTest.Ifunc/3 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/4 24: [ OK ] Restraints/ListedForcesTest.Ifunc/4 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/5 @@ -224114,7 +223552,7 @@ 24: [ OK ] Restraints/ListedForcesTest.Ifunc/16 (0 ms) 24: [ RUN ] Restraints/ListedForcesTest.Ifunc/17 24: [ OK ] Restraints/ListedForcesTest.Ifunc/17 (0 ms) -24: [----------] 18 tests from Restraints/ListedForcesTest (21 ms total) +24: [----------] 18 tests from Restraints/ListedForcesTest (2 ms total) 24: 24: [----------] 3 tests from BondZeroLength/ListedForcesTest 24: [ RUN ] BondZeroLength/ListedForcesTest.Ifunc/0 @@ -224146,7 +223584,7 @@ 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/4 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/4 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/5 -24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (8 ms) +24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/5 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/6 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/6 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/7 @@ -224159,7 +223597,7 @@ 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/10 (0 ms) 24: [ RUN ] 14Interaction/ListedForcesPairsTest.Ifunc/11 24: [ OK ] 14Interaction/ListedForcesPairsTest.Ifunc/11 (0 ms) -24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (12 ms total) +24: [----------] 12 tests from 14Interaction/ListedForcesPairsTest (1 ms total) 24: 24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/0 @@ -224180,12 +223618,12 @@ 24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/7 (0 ms) 24: [ RUN ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 24: [ OK ] PosResBasicTest/PositionRestraintsTest.BasicPosResNoFreeEnergy/8 (0 ms) -24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (1 ms total) +24: [----------] 9 tests from PosResBasicTest/PositionRestraintsTest (0 ms total) 24: 24: [----------] Global test environment tear-down -24: [==========] 132 tests from 9 test suites ran. (121 ms total) +24: [==========] 132 tests from 9 test suites ran. (15 ms total) 24: [ PASSED ] 132 tests. -24/91 Test #24: ListedForcesTest ............................. Passed 0.85 sec +24/91 Test #24: ListedForcesTest ............................. Passed 0.32 sec test 25 Start 25: NbnxmTests @@ -224239,13 +223677,13 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (32 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwCutCombNone (3 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (25 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (33 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (26 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabNo_CoulombEwald_VdwCutCombLB @@ -224275,86 +223713,86 @@ 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (25 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (34 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (21 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (27 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwald_VdwEwaldCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombGeom (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB 25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombLB (0 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (29 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwCutCombNone (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (34 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwForceSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (38 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwPotSwitch (4 ms) 25: [ RUN ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (28 ms) +25: [ OK ] NbnxmKernelTest.type_plain-C_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (4 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombGeom (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombLB (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwCutCombNone (1 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwForceSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwPotSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (4 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombReactionField_VdwEwaldCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombLB (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwCutCombNone (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (13 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwForceSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (13 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwPotSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwald_VdwEwaldCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (4 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombLB (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwCutCombNone (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwForceSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwPotSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (7 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabNo_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombLB (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwCutCombNone (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwForceSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (8 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwPotSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (13 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwald_VdwEwaldCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (12 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombGeom (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombLB (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwCutCombNone (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (9 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwForceSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (5 ms) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwPotSwitch (2 ms) 25: [ RUN ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom -25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (29 ms) -25: [----------] 60 tests from NbnxmKernelTest (699 ms total) +25: [ OK ] NbnxmKernelTest.type_SIMD4xM_TabYes_CoulombEwaldTwin_VdwEwaldCombGeom (2 ms) +25: [----------] 60 tests from NbnxmKernelTest (126 ms total) 25: 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest 25: [ RUN ] WithParameters/CpuListDiagonalExclusionsTest.CheckMask/0 @@ -224364,9 +223802,9 @@ 25: [----------] 2 tests from WithParameters/CpuListDiagonalExclusionsTest (0 ms total) 25: 25: [----------] Global test environment tear-down -25: [==========] 80 tests from 3 test suites ran. (700 ms total) +25: [==========] 80 tests from 3 test suites ran. (127 ms total) 25: [ PASSED ] 80 tests. -25/91 Test #25: NbnxmTests ................................... Passed 1.88 sec +25/91 Test #25: NbnxmTests ................................... Passed 0.46 sec test 26 Start 26: CommandLineUnitTests @@ -224381,8 +223819,8 @@ 26: [ RUN ] CommandLineHelpModuleTest.PrintsHelpOnTopic 26: [ OK ] CommandLineHelpModuleTest.PrintsHelpOnTopic (0 ms) 26: [ RUN ] CommandLineHelpModuleTest.ExportsHelp -26: [ OK ] CommandLineHelpModuleTest.ExportsHelp (1 ms) -26: [----------] 3 tests from CommandLineHelpModuleTest (2 ms total) +26: [ OK ] CommandLineHelpModuleTest.ExportsHelp (0 ms) +26: [----------] 3 tests from CommandLineHelpModuleTest (1 ms total) 26: 26: [----------] 7 tests from CommandLineHelpWriterTest 26: [ RUN ] CommandLineHelpWriterTest.HandlesOptionTypes @@ -224392,14 +223830,14 @@ 26: [ RUN ] CommandLineHelpWriterTest.HandlesLongFileOptions 26: [ OK ] CommandLineHelpWriterTest.HandlesLongFileOptions (0 ms) 26: [ RUN ] CommandLineHelpWriterTest.HandlesLongOptions -26: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (8 ms) +26: [ OK ] CommandLineHelpWriterTest.HandlesLongOptions (0 ms) 26: [ RUN ] CommandLineHelpWriterTest.HandlesOptionGroups 26: [ OK ] CommandLineHelpWriterTest.HandlesOptionGroups (0 ms) 26: [ RUN ] CommandLineHelpWriterTest.HandlesHelpText 26: [ OK ] CommandLineHelpWriterTest.HandlesHelpText (0 ms) 26: [ RUN ] CommandLineHelpWriterTest.HandlesKnownIssues 26: [ OK ] CommandLineHelpWriterTest.HandlesKnownIssues (0 ms) -26: [----------] 7 tests from CommandLineHelpWriterTest (10 ms total) +26: [----------] 7 tests from CommandLineHelpWriterTest (0 ms total) 26: 26: [----------] 6 tests from CommandLineModuleManagerTest 26: [ RUN ] CommandLineModuleManagerTest.RunsModule @@ -224455,10 +223893,10 @@ 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory 26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromCurrentDirectory (0 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink -26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (13 ms) +26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromAbsoluteSymLink (0 ms) 26: [ RUN ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink 26: [ OK ] CommandLineProgramContextTest.FindsBinaryFromRelativeSymLink (0 ms) -26: [----------] 6 tests from CommandLineProgramContextTest (13 ms total) +26: [----------] 6 tests from CommandLineProgramContextTest (0 ms total) 26: 26: [----------] 3 tests from OutputNamesTest 26: [ RUN ] OutputNamesTest.CanBeSuffixed @@ -224505,22 +223943,22 @@ 26: [ RUN ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified 26: [ OK ] ParseCommonArgsTest.AcceptsNonExistentInputFilesIfSpecified (0 ms) 26: [ RUN ] ParseCommonArgsTest.HandlesCompressedFiles -26: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (6 ms) +26: [ OK ] ParseCommonArgsTest.HandlesCompressedFiles (0 ms) 26: [ RUN ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension 26: Value is /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/commandline/tests/Testing/Temporary/ParseCommonArgsTest_AcceptsUnknownTrajectoryExtension.foo 26: [ OK ] ParseCommonArgsTest.AcceptsUnknownTrajectoryExtension (0 ms) 26: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFile 26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFile (0 ms) 26: [ RUN ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName -26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (14 ms) +26: [ OK ] ParseCommonArgsTest.CompletesExtensionFromExistingFileWithDefaultFileName (1 ms) 26: [ RUN ] ParseCommonArgsTest.CanKeepUnknownArgs 26: [ OK ] ParseCommonArgsTest.CanKeepUnknownArgs (0 ms) -26: [----------] 22 tests from ParseCommonArgsTest (24 ms total) +26: [----------] 22 tests from ParseCommonArgsTest (3 ms total) 26: 26: [----------] Global test environment tear-down -26: [==========] 60 tests from 7 test suites ran. (52 ms total) +26: [==========] 60 tests from 7 test suites ran. (7 ms total) 26: [ PASSED ] 60 tests. -26/91 Test #26: CommandLineUnitTests ......................... Passed 0.96 sec +26/91 Test #26: CommandLineUnitTests ......................... Passed 0.30 sec test 27 Start 27: DomDecTests @@ -224556,7 +223994,7 @@ 27: [----------] Global test environment tear-down 27: [==========] 9 tests from 2 test suites ran. (0 ms total) 27: [ PASSED ] 9 tests. -27/91 Test #27: DomDecTests .................................. Passed 0.96 sec +27/91 Test #27: DomDecTests .................................. Passed 0.31 sec test 28 Start 28: DomDecMpiTests @@ -224567,19 +224005,19 @@ 28: [----------] Global test environment set-up. 28: [----------] 4 tests from HaloExchangeTest 28: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith1Pulse -28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (31 ms) +28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith1Pulse (0 ms) 28: [ RUN ] HaloExchangeTest.Coordinates1dHaloWith2Pulses 28: [ OK ] HaloExchangeTest.Coordinates1dHaloWith2Pulses (0 ms) 28: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim 28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith1PulseInEachDim (0 ms) 28: [ RUN ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 -28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (23 ms) -28: [----------] 4 tests from HaloExchangeTest (271 ms total) +28: [ OK ] HaloExchangeTest.Coordinates2dHaloWith2PulsesInDim1 (0 ms) +28: [----------] 4 tests from HaloExchangeTest (0 ms total) 28: 28: [----------] Global test environment tear-down -28: [==========] 4 tests from 1 test suite ran. (271 ms total) +28: [==========] 4 tests from 1 test suite ran. (0 ms total) 28: [ PASSED ] 4 tests. -28/91 Test #28: DomDecMpiTests ............................... Passed 2.47 sec +28/91 Test #28: DomDecMpiTests ............................... Passed 0.50 sec test 29 Start 29: EwaldUnitTests @@ -224605,11 +224043,11 @@ 29: 29: [----------] 108 tests from Pme_SplineAndSpreadTest 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_spread @@ -224617,13 +224055,13 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (14 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (10 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (10 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_1_atom_fused spline and spread @@ -224633,15 +224071,15 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (8 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (10 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_1_atom_fused spline and spread @@ -224651,67 +224089,67 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (11 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (13 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (7 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (15 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (8 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (10 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (6 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (12 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (8 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (12 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (7 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (14 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_spread (2 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (13 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_rect_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_1_atom_spread @@ -224721,15 +224159,15 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (10 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_system_13_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_spread @@ -224737,71 +224175,71 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_3_grid_19_17_11_system_13_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (8 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (10 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (11 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_4_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (2 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (7 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (12 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (11 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_16_12_14_system_13_atoms_fused spline and spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_spread @@ -224809,18 +224247,18 @@ 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread 29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_1_atom_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spline (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (1 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (9 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_2_atoms_fused spline and spread (0 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (3 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spline (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (8 ms) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_spread (1 ms) 29: [ RUN ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread -29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (12 ms) -29: [----------] 108 tests from Pme_SplineAndSpreadTest (523 ms total) +29: [ OK ] Pme_SplineAndSpreadTest.WorksOn_CPU_box_tric_order_5_grid_19_17_11_system_13_atoms_fused spline and spread (1 ms) +29: [----------] 108 tests from Pme_SplineAndSpreadTest (83 ms total) 29: 29: [----------] 64 tests from Pme_SolveTest 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224836,7 +224274,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -224852,9 +224290,9 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (9 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -224886,7 +224324,7 @@ 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (9 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -224900,7 +224338,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (1 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -224916,7 +224354,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (2 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -224998,7 +224436,7 @@ 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (12 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -225012,7 +224450,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (1 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -225044,7 +224482,7 @@ 29: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ -29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (2 ms) +29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -225079,7 +224517,7 @@ 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy 29: [ OK ] Pme_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) -29: [----------] 64 tests from Pme_SolveTest (55 ms total) +29: [----------] 64 tests from Pme_SolveTest (11 ms total) 29: 29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -225135,7 +224573,7 @@ 29: Test is being skipped because: 29: CPU PME solve does not implement XYZ grid ordering 29: -29: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (12 ms) +29: [ SKIPPED ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_energy 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -225193,7 +224631,7 @@ 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (9 ms) +29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -225210,7 +224648,7 @@ 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] PmeDiffEwaldQ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_0_4_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) -29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (28 ms total) +29: [----------] 32 tests from PmeDiffEwaldQ_SolveTest (3 ms total) 29: 29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -225240,7 +224678,7 @@ 29: Test is being skipped because: 29: CPU PME solve does not implement XYZ grid ordering 29: -29: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (1 ms) +29: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy @@ -225306,7 +224744,7 @@ 29: 29: [ SKIPPED ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_energy (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ -29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (13 ms) +29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_XYZ_ @@ -225341,7 +224779,7 @@ 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy 29: [ OK ] PmeDiffEwaldLJ_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_2_ewaldq_2_ewaldlj_2_35_LJ_order_YZX_energy (0 ms) -29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (25 ms total) +29: [----------] 32 tests from PmeDiffEwaldLJ_SolveTest (6 ms total) 29: 29: [----------] 64 tests from PmeDiffEps_SolveTest 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -225357,7 +224795,7 @@ 29: 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (2 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ @@ -225423,7 +224861,7 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (12 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -225471,7 +224909,7 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (2 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_rect_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_16_12_28_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -225551,7 +224989,7 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (12 ms) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_YZX_energy (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_first_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: ./src/gromacs/ewald/tests/pmesolvetest.cpp:265: Skipped 29: Test is being skipped because: @@ -225599,8 +225037,8 @@ 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ 29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_ (0 ms) 29: [ RUN ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy -29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (1 ms) -29: [----------] 64 tests from PmeDiffEps_SolveTest (57 ms total) +29: [ OK ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_YZX_energy (0 ms) +29: [----------] 64 tests from PmeDiffEps_SolveTest (10 ms total) 29: 29: [----------] 72 tests from Pme_GatherTest 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_16_12_14_gridvalues_first_system_1_atom @@ -225618,7 +225056,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (1 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_3_grid_13_15_11_gridvalues_second_system_1_atom @@ -225638,7 +225076,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (4 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_16_12_14_gridvalues_second_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_4_grid_13_15_11_gridvalues_first_system_2_atoms @@ -225658,7 +225096,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (8 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_rect_order_5_grid_16_12_14_gridvalues_second_system_13_atoms @@ -225678,7 +225116,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (1 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_first_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_16_12_14_gridvalues_second_system_1_atom @@ -225698,7 +225136,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (4 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_3_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_16_12_14_gridvalues_first_system_2_atoms @@ -225716,7 +225154,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (8 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_4_grid_13_15_11_gridvalues_second_system_2_atoms @@ -225738,7 +225176,7 @@ 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_1_atom (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms -29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (1 ms) +29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_first_system_13_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_1_atom @@ -225747,7 +225185,7 @@ 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_2_atoms (0 ms) 29: [ RUN ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms 29: [ OK ] Pme_GatherTest.WorksOn_CPU_box_tric_order_5_grid_13_15_11_gridvalues_second_system_13_atoms (0 ms) -29: [----------] 72 tests from Pme_GatherTest (53 ms total) +29: [----------] 72 tests from Pme_GatherTest (12 ms total) 29: 29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/0 @@ -225757,64 +225195,64 @@ 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/2 (0 ms) 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 -29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (11 ms) +29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/3 (1 ms) 29: [ RUN ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 29: [ OK ] InsaneInput/PmeBSplineModuliFailureTest.Throws/4 (0 ms) -29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (11 ms total) +29: [----------] 5 tests from InsaneInput/PmeBSplineModuliFailureTest (1 ms total) 29: 29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (4 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/0 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (11 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/1 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (3 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/2 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (11 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/3 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (4 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/4 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (11 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/5 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (3 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/6 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (20 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/7 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (12 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/8 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (11 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/9 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (16 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/10 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (12 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/11 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (14 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/12 (3 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (2 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/13 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (3 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/14 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (3 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/15 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (14 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/16 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (8 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/17 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (7 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/18 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (11 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/19 (0 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (16 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/20 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (7 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/21 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (16 ms) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/22 (1 ms) 29: [ RUN ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 -29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (7 ms) -29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (255 ms total) +29: [ OK ] SaneInput1/PmeBSplineModuliCorrectnessTest.ReproducesValues/23 (1 ms) +29: [----------] 24 tests from SaneInput1/PmeBSplineModuliCorrectnessTest (33 ms total) 29: 29: [----------] Global test environment tear-down -29: [==========] 407 tests from 9 test suites ran. (1013 ms total) +29: [==========] 407 tests from 9 test suites ran. (163 ms total) 29: [ PASSED ] 311 tests. 29: [ SKIPPED ] 96 tests, listed below: 29: [ SKIPPED ] Pme_SolveTest.WorksOnCPU_box_rect_grid_16_12_28_gridvalues_first_eps_1_2_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_ @@ -225913,7 +225351,7 @@ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_Coulomb_order_XYZ_energy 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_ 29: [ SKIPPED ] PmeDiffEps_SolveTest.WorksOnCPU_box_tric_grid_9_7_23_gridvalues_second_eps_1_9_ewaldq_2_ewaldlj_0_7_LJ_order_XYZ_energy -29/91 Test #29: EwaldUnitTests ............................... Passed 2.22 sec +29/91 Test #29: EwaldUnitTests ............................... Passed 0.53 sec test 30 Start 30: FFTUnitTests @@ -225924,50 +225362,50 @@ 30: [----------] Global test environment set-up. 30: [----------] 2 tests from ManyFFTTest 30: [ RUN ] ManyFFTTest.Complex1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (21 ms) +30: [ OK ] ManyFFTTest.Complex1DLength48Multi5Test (4 ms) 30: [ RUN ] ManyFFTTest.Real1DLength48Multi5Test -30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (85 ms) -30: [----------] 2 tests from ManyFFTTest (115 ms total) +30: [ OK ] ManyFFTTest.Real1DLength48Multi5Test (13 ms) +30: [----------] 2 tests from ManyFFTTest (18 ms total) 30: 30: [----------] 1 test from FFTTest 30: [ RUN ] FFTTest.Real2DLength18_15Test -30: [ OK ] FFTTest.Real2DLength18_15Test (19 ms) -30: [----------] 1 test from FFTTest (19 ms total) +30: [ OK ] FFTTest.Real2DLength18_15Test (3 ms) +30: [----------] 1 test from FFTTest (3 ms total) 30: 30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/0 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (9 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/0 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/1 30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/1 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/2 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (10 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/2 (1 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/3 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (12 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/3 (2 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Complex/4 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (10 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Complex/4 (1 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/0 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/0 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/1 30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/1 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/2 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (9 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/2 (0 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/3 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (38 ms) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/3 (7 ms) 30: [ RUN ] 7_8_25_36_60/FFTTest1D.Real/4 -30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (71 ms) -30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (167 ms total) +30: [ OK ] 7_8_25_36_60/FFTTest1D.Real/4 (10 ms) +30: [----------] 10 tests from 7_8_25_36_60/FFTTest1D (25 ms total) 30: 30: [----------] 2 tests from Works/ParameterizedFFTTest3D 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 -30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (14 ms) +30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_6_9 (0 ms) 30: [ RUN ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 -30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (11 ms) -30: [----------] 2 tests from Works/ParameterizedFFTTest3D (26 ms total) +30: [ OK ] Works/ParameterizedFFTTest3D.RunsOnHost/5_5_10 (0 ms) +30: [----------] 2 tests from Works/ParameterizedFFTTest3D (1 ms total) 30: 30: [----------] Global test environment tear-down -30: [==========] 15 tests from 4 test suites ran. (329 ms total) +30: [==========] 15 tests from 4 test suites ran. (49 ms total) 30: [ PASSED ] 15 tests. -30/91 Test #30: FFTUnitTests ................................. Passed 1.46 sec +30/91 Test #30: FFTUnitTests ................................. Passed 0.37 sec test 31 Start 31: GpuUtilsUnitTests @@ -226171,9 +225609,9 @@ 31: [----------] 4 tests from AllocatorTest/3 (0 ms total) 31: 31: [----------] Global test environment tear-down -31: [==========] 64 tests from 22 test suites ran. (1 ms total) +31: [==========] 64 tests from 22 test suites ran. (0 ms total) 31: [ PASSED ] 64 tests. -31/91 Test #31: GpuUtilsUnitTests ............................ Passed 0.89 sec +31/91 Test #31: GpuUtilsUnitTests ............................ Passed 0.31 sec test 32 Start 32: HardwareUnitTests @@ -226184,19 +225622,19 @@ 32: [----------] Global test environment set-up. 32: [----------] 1 test from CpuInfoTest 32: [ RUN ] CpuInfoTest.SupportLevel -32: [ OK ] CpuInfoTest.SupportLevel (101 ms) -32: [----------] 1 test from CpuInfoTest (101 ms total) +32: [ OK ] CpuInfoTest.SupportLevel (1 ms) +32: [----------] 1 test from CpuInfoTest (1 ms total) 32: 32: [----------] 4 tests from HardwareTopologyTest 32: [ RUN ] HardwareTopologyTest.Execute -32: [ OK ] HardwareTopologyTest.Execute (170 ms) +32: [ OK ] HardwareTopologyTest.Execute (12 ms) 32: [ RUN ] HardwareTopologyTest.HwlocExecute -32: [ OK ] HardwareTopologyTest.HwlocExecute (159 ms) +32: [ OK ] HardwareTopologyTest.HwlocExecute (16 ms) 32: [ RUN ] HardwareTopologyTest.ProcessorSelfconsistency -32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (145 ms) +32: [ OK ] HardwareTopologyTest.ProcessorSelfconsistency (24 ms) 32: [ RUN ] HardwareTopologyTest.NumaCacheSelfconsistency -32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (142 ms) -32: [----------] 4 tests from HardwareTopologyTest (617 ms total) +32: [ OK ] HardwareTopologyTest.NumaCacheSelfconsistency (15 ms) +32: [----------] 4 tests from HardwareTopologyTest (69 ms total) 32: 32: [----------] 1 test from DevicesManagerTest 32: [ RUN ] DevicesManagerTest.Serialization @@ -226205,56 +225643,56 @@ 32: 32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 -32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (1 ms) +32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 -32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (13 ms) +32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 32: [ OK ] XeonE52620/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (17 ms total) +32: [----------] 5 tests from XeonE52620/MockHardwareTopologyTest (2 ms total) 32: 32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 -32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (14 ms) +32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/2 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 -32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (9 ms) +32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/3 (0 ms) 32: [ RUN ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 32: [ OK ] Xeon4116/MockHardwareTopologyTest.DetectsHardware/4 (0 ms) -32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (26 ms total) +32: [----------] 5 tests from Xeon4116/MockHardwareTopologyTest (2 ms total) 32: 32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/0 (0 ms) 32: [ RUN ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 -32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (9 ms) -32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (10 ms total) +32: [ OK ] Core12900K/MockHardwareTopologyTest.DetectsHardware/1 (0 ms) +32: [----------] 2 tests from Core12900K/MockHardwareTopologyTest (1 ms total) 32: 32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -32: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (2 ms) -32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (2 ms total) +32: [ OK ] Core12900K/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (0 ms) +32: [----------] 1 test from Core12900K/MockHardwareTopologySpecialSystemTest (0 ms total) 32: 32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest 32: [ RUN ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -32: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (10 ms) -32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (10 ms total) +32: [ OK ] Power9/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +32: [----------] 1 test from Power9/MockHardwareTopologySpecialSystemTest (1 ms total) 32: 32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest 32: [ RUN ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 -32: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (5 ms) -32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (5 ms total) +32: [ OK ] A64fx/MockHardwareTopologySpecialSystemTest.DetectsHardware/0 (1 ms) +32: [----------] 1 test from A64fx/MockHardwareTopologySpecialSystemTest (1 ms total) 32: 32: [----------] Global test environment tear-down -32: [==========] 21 tests from 9 test suites ran. (793 ms total) +32: [==========] 21 tests from 9 test suites ran. (80 ms total) 32: [ PASSED ] 21 tests. -32/91 Test #32: HardwareUnitTests ............................ Passed 1.67 sec +32/91 Test #32: HardwareUnitTests ............................ Passed 0.37 sec test 33 Start 33: MathUnitTests @@ -226353,18 +225791,18 @@ 33: [ RUN ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect 33: [ OK ] DensitySimilarityTest.RelativeEntropyGradientIsCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsOne -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (84 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsOne (18 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated -33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (77 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationIsMinusOneWhenAntiCorrelated (16 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated -33: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (10 ms) +33: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsZeroWhenCorrelated (1 ms) 33: [ RUN ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect 33: [ OK ] DensitySimilarityTest.CrossCorrelationGradientIsCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.NormalizationCorrect 33: [ OK ] DensitySimilarityTest.NormalizationCorrect (0 ms) 33: [ RUN ] DensitySimilarityTest.NormalizationAllNonPositive 33: [ OK ] DensitySimilarityTest.NormalizationAllNonPositive (0 ms) -33: [----------] 14 tests from DensitySimilarityTest (179 ms total) +33: [----------] 14 tests from DensitySimilarityTest (37 ms total) 33: 33: [----------] 6 tests from StructureSimilarityTest 33: [ RUN ] StructureSimilarityTest.StructureComparedToSelfHasZeroRMSD @@ -226443,7 +225881,7 @@ 33: [ OK ] FunctionTest.ErfAndErfInvAreInversesFloat (0 ms) 33: [ RUN ] FunctionTest.ErfAndErfInvAreInversesDouble 33: [ OK ] FunctionTest.ErfAndErfInvAreInversesDouble (0 ms) -33: [----------] 21 tests from FunctionTest (2 ms total) +33: [----------] 21 tests from FunctionTest (1 ms total) 33: 33: [----------] 1 test from FunctionTestIntegerTypes/0, where TypeParam = char 33: [ RUN ] FunctionTestIntegerTypes/0.IsPowerOfTwo @@ -226986,9 +226424,9 @@ 33: [----------] 40 tests from RVecTest (0 ms total) 33: 33: [----------] Global test environment tear-down -33: [==========] 304 tests from 38 test suites ran. (218 ms total) +33: [==========] 304 tests from 38 test suites ran. (40 ms total) 33: [ PASSED ] 304 tests. -33/91 Test #33: MathUnitTests ................................ Passed 1.09 sec +33/91 Test #33: MathUnitTests ................................ Passed 0.36 sec test 34 Start 34: MdrunUtilityUnitTests @@ -227037,20 +226475,20 @@ 34: NOTE: Affinity setting failed. 34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithSingleThread (0 ms) 34: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithAuto -34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (24 ms) +34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithAuto (0 ms) 34: [ RUN ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced -34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (23 ms) +34: [ OK ] ThreadAffinityTest.PinsMultipleThreadsWithStrideWhenForced (0 ms) 34: [ RUN ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads 34: [ OK ] ThreadAffinityTest.PinsWithAutoAndFewerAutoSetThreads (0 ms) 34: [ RUN ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing 34: NOTE: Affinity setting for 1/2 threads failed. 34: [ OK ] ThreadAffinityTest.HandlesPinningFailureWithOneThreadFailing (0 ms) -34: [----------] 17 tests from ThreadAffinityTest (51 ms total) +34: [----------] 17 tests from ThreadAffinityTest (1 ms total) 34: 34: [----------] Global test environment tear-down -34: [==========] 21 tests from 2 test suites ran. (52 ms total) +34: [==========] 21 tests from 2 test suites ran. (2 ms total) 34: [ PASSED ] 21 tests. -34/91 Test #34: MdrunUtilityUnitTests ........................ Passed 0.66 sec +34/91 Test #34: MdrunUtilityUnitTests ........................ Passed 0.31 sec test 35 Start 35: MdrunUtilityMpiUnitTests @@ -227061,40 +226499,40 @@ 35: [----------] Global test environment set-up. 35: [----------] 6 tests from ThreadAffinityMultiRankTest 35: [ RUN ] ThreadAffinityMultiRankTest.PinsWholeNode -35: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (139 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsWholeNode (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride -35: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (128 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsWithOffsetAndStride (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.PinsTwoNodes -35: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (128 ms) +35: [ OK ] ThreadAffinityMultiRankTest.PinsTwoNodes (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled -35: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (131 ms) +35: [ OK ] ThreadAffinityMultiRankTest.DoesNothingWhenDisabled (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto -35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (60 ms) +35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithAuto (0 ms) 35: [ RUN ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce -35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (68 ms) -35: [----------] 6 tests from ThreadAffinityMultiRankTest (826 ms total) +35: [ OK ] ThreadAffinityMultiRankTest.HandlesTooManyThreadsWithForce (0 ms) +35: [----------] 6 tests from ThreadAffinityMultiRankTest (1 ms total) 35: 35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (64 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (108 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsOnNonMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (72 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesUnknownHardwareOnNonMain (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (80 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (97 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.PinsAutomaticallyOnNonMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (80 ms) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidOffsetOnNonMainOnly (0 ms) 35: [ RUN ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly -35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (96 ms) -35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (803 ms total) +35: [ OK ] ThreadAffinityHeterogeneousNodesTest.HandlesInvalidStrideOnNonMainOnly (0 ms) +35: [----------] 7 tests from ThreadAffinityHeterogeneousNodesTest (2 ms total) 35: 35: [----------] Global test environment tear-down -35: [==========] 13 tests from 2 test suites ran. (1631 ms total) +35: [==========] 13 tests from 2 test suites ran. (4 ms total) 35: [ PASSED ] 13 tests. -35/91 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 3.23 sec +35/91 Test #35: MdrunUtilityMpiUnitTests ..................... Passed 0.39 sec test 36 Start 36: MDSpanTests @@ -227191,7 +226629,7 @@ 36: [----------] Global test environment tear-down 36: [==========] 32 tests from 7 test suites ran. (0 ms total) 36: [ PASSED ] 32 tests. -36/91 Test #36: MDSpanTests .................................. Passed 0.81 sec +36/91 Test #36: MDSpanTests .................................. Passed 0.29 sec test 37 Start 37: MdtypesUnitTest @@ -227224,10 +226662,10 @@ 37: 37: [----------] 2 tests from CheckpointDataTest 37: [ RUN ] CheckpointDataTest.SingleDataTest -37: [ OK ] CheckpointDataTest.SingleDataTest (59 ms) +37: [ OK ] CheckpointDataTest.SingleDataTest (1980 ms) 37: [ RUN ] CheckpointDataTest.MultiDataTest -37: [ OK ] CheckpointDataTest.MultiDataTest (444 ms) -37: [----------] 2 tests from CheckpointDataTest (504 ms total) +37: [ OK ] CheckpointDataTest.MultiDataTest (9619 ms) +37: [----------] 2 tests from CheckpointDataTest (11600 ms total) 37: 37: [----------] 7 tests from ForceBuffers 37: [ RUN ] ForceBuffers.ConstructsUnpinned @@ -227380,7 +226818,7 @@ 37: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks2 (0 ms) 37: [ RUN ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 37: [ OK ] WithVariousSubscriberCounts/ObservablesReducerIntegrationTest.CanBuildAndUseWhenAllSubscribersUseEventually/numSubscribers3numRanks3 (0 ms) -37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (2 ms total) +37: [----------] 60 tests from WithVariousSubscriberCounts/ObservablesReducerIntegrationTest (1 ms total) 37: 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest 37: [ RUN ] ChecksStepInterval/MtsIntervalTest.Works/0 @@ -227416,9 +226854,9 @@ 37: [----------] 15 tests from ChecksStepInterval/MtsIntervalTest (0 ms total) 37: 37: [----------] Global test environment tear-down -37: [==========] 97 tests from 7 test suites ran. (507 ms total) +37: [==========] 97 tests from 7 test suites ran. (11602 ms total) 37: [ PASSED ] 97 tests. -37/91 Test #37: MdtypesUnitTest .............................. Passed 1.36 sec +37/91 Test #37: MdtypesUnitTest .............................. Passed 11.90 sec test 38 Start 38: OnlineHelpUnitTests @@ -227449,7 +226887,7 @@ 38: [ OK ] HelpManagerTest.HandlesSubTopics (0 ms) 38: [ RUN ] HelpManagerTest.HandlesInvalidTopics 38: [ OK ] HelpManagerTest.HandlesInvalidTopics (0 ms) -38: [----------] 3 tests from HelpManagerTest (1 ms total) +38: [----------] 3 tests from HelpManagerTest (0 ms total) 38: 38: [----------] 2 tests from HelpTopicFormattingTest 38: [ RUN ] HelpTopicFormattingTest.FormatsSimpleTopic @@ -227484,9 +226922,9 @@ 38: [----------] 11 tests from HelpWriterContextTest (1 ms total) 38: 38: [----------] Global test environment tear-down -38: [==========] 22 tests from 4 test suites ran. (3 ms total) +38: [==========] 22 tests from 4 test suites ran. (2 ms total) 38: [ PASSED ] 22 tests. -38/91 Test #38: OnlineHelpUnitTests .......................... Passed 0.84 sec +38/91 Test #38: OnlineHelpUnitTests .......................... Passed 0.30 sec test 39 Start 39: OptionsUnitTests @@ -227732,12 +227170,12 @@ 39: [ RUN ] TreeValueSupportCheckTest.HandlesMatchingTree 39: [ OK ] TreeValueSupportCheckTest.HandlesMatchingTree (0 ms) 39: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree1 -39: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (8 ms) +39: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree1 (0 ms) 39: [ RUN ] TreeValueSupportCheckTest.HandlesSmallerTree2 39: [ OK ] TreeValueSupportCheckTest.HandlesSmallerTree2 (0 ms) 39: [ RUN ] TreeValueSupportCheckTest.DetectsExtraValue 39: [ OK ] TreeValueSupportCheckTest.DetectsExtraValue (0 ms) -39: [----------] 5 tests from TreeValueSupportCheckTest (8 ms total) +39: [----------] 5 tests from TreeValueSupportCheckTest (0 ms total) 39: 39: [----------] 6 tests from TreeValueSupportAdjustTest 39: [ RUN ] TreeValueSupportAdjustTest.FillsDefaultValues @@ -227772,9 +227210,9 @@ 39: [----------] 7 tests from TreeValueSupportTest (0 ms total) 39: 39: [----------] Global test environment tear-down -39: [==========] 111 tests from 18 test suites ran. (13 ms total) +39: [==========] 111 tests from 18 test suites ran. (4 ms total) 39: [ PASSED ] 111 tests. -39/91 Test #39: OptionsUnitTests ............................. Passed 0.94 sec +39/91 Test #39: OptionsUnitTests ............................. Passed 0.31 sec test 40 Start 40: PbcutilUnitTest @@ -227857,7 +227295,7 @@ 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/19 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 -40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (8 ms) +40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/20 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/21 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/22 @@ -227870,12 +227308,12 @@ 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/25 (0 ms) 40: [ RUN ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 40: [ OK ] CorrectCoordinates/COMInPlaceTest.MatrixDefault/26 (0 ms) -40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (16 ms total) +40: [----------] 27 tests from CorrectCoordinates/COMInPlaceTest (6 ms total) 40: 40: [----------] Global test environment tear-down -40: [==========] 37 tests from 5 test suites ran. (17 ms total) +40: [==========] 37 tests from 5 test suites ran. (7 ms total) 40: [ PASSED ] 37 tests. -40/91 Test #40: PbcutilUnitTest .............................. Passed 0.84 sec +40/91 Test #40: PbcutilUnitTest .............................. Passed 0.30 sec test 41 Start 41: RandomUnitTests @@ -228003,9 +227441,9 @@ 41: [----------] 9 tests from KnownAnswersTest/ThreeFry2x64Test (0 ms total) 41: 41: [----------] Global test environment tear-down -41: [==========] 44 tests from 10 test suites ran. (3 ms total) +41: [==========] 44 tests from 10 test suites ran. (2 ms total) 41: [ PASSED ] 44 tests. -41/91 Test #41: RandomUnitTests .............................. Passed 0.89 sec +41/91 Test #41: RandomUnitTests .............................. Passed 0.30 sec test 42 Start 42: RestraintTests @@ -228022,7 +227460,7 @@ 42: [----------] Global test environment tear-down 42: [==========] 1 test from 1 test suite ran. (0 ms total) 42: [ PASSED ] 1 test. -42/91 Test #42: RestraintTests ............................... Passed 0.86 sec +42/91 Test #42: RestraintTests ............................... Passed 0.29 sec test 43 Start 43: TableUnitTests @@ -228033,54 +227471,54 @@ 43: [----------] Global test environment set-up. 43: [----------] 10 tests from SplineTableTest/0, where TypeParam = gmx::QuadraticSplineTable 43: [ RUN ] SplineTableTest/0.HandlesIncorrectInput -43: [ OK ] SplineTableTest/0.HandlesIncorrectInput (1 ms) +43: [ OK ] SplineTableTest/0.HandlesIncorrectInput (0 ms) 43: [ RUN ] SplineTableTest/0.Sinc 43: [ OK ] SplineTableTest/0.Sinc (0 ms) 43: [ RUN ] SplineTableTest/0.LJ12 -43: [ OK ] SplineTableTest/0.LJ12 (51 ms) +43: [ OK ] SplineTableTest/0.LJ12 (6 ms) 43: [ RUN ] SplineTableTest/0.PmeCorrection -43: [ OK ] SplineTableTest/0.PmeCorrection (1 ms) +43: [ OK ] SplineTableTest/0.PmeCorrection (0 ms) 43: [ RUN ] SplineTableTest/0.HandlesIncorrectNumericalInput 43: [ OK ] SplineTableTest/0.HandlesIncorrectNumericalInput (0 ms) 43: [ RUN ] SplineTableTest/0.NumericalInputPmeCorr -43: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (9 ms) +43: [ OK ] SplineTableTest/0.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/0.TwoFunctions -43: [ OK ] SplineTableTest/0.TwoFunctions (87 ms) +43: [ OK ] SplineTableTest/0.TwoFunctions (11 ms) 43: [ RUN ] SplineTableTest/0.ThreeFunctions -43: [ OK ] SplineTableTest/0.ThreeFunctions (117 ms) +43: [ OK ] SplineTableTest/0.ThreeFunctions (12 ms) 43: [ RUN ] SplineTableTest/0.Simd -43: [ OK ] SplineTableTest/0.Simd (18 ms) +43: [ OK ] SplineTableTest/0.Simd (2 ms) 43: [ RUN ] SplineTableTest/0.SimdTwoFunctions -43: [ OK ] SplineTableTest/0.SimdTwoFunctions (85 ms) -43: [----------] 10 tests from SplineTableTest/0 (388 ms total) +43: [ OK ] SplineTableTest/0.SimdTwoFunctions (11 ms) +43: [----------] 10 tests from SplineTableTest/0 (46 ms total) 43: 43: [----------] 10 tests from SplineTableTest/1, where TypeParam = gmx::CubicSplineTable 43: [ RUN ] SplineTableTest/1.HandlesIncorrectInput -43: [ OK ] SplineTableTest/1.HandlesIncorrectInput (1 ms) +43: [ OK ] SplineTableTest/1.HandlesIncorrectInput (0 ms) 43: [ RUN ] SplineTableTest/1.Sinc 43: [ OK ] SplineTableTest/1.Sinc (0 ms) 43: [ RUN ] SplineTableTest/1.LJ12 -43: [ OK ] SplineTableTest/1.LJ12 (14 ms) +43: [ OK ] SplineTableTest/1.LJ12 (0 ms) 43: [ RUN ] SplineTableTest/1.PmeCorrection -43: [ OK ] SplineTableTest/1.PmeCorrection (1 ms) +43: [ OK ] SplineTableTest/1.PmeCorrection (0 ms) 43: [ RUN ] SplineTableTest/1.HandlesIncorrectNumericalInput 43: [ OK ] SplineTableTest/1.HandlesIncorrectNumericalInput (0 ms) 43: [ RUN ] SplineTableTest/1.NumericalInputPmeCorr 43: [ OK ] SplineTableTest/1.NumericalInputPmeCorr (0 ms) 43: [ RUN ] SplineTableTest/1.TwoFunctions -43: [ OK ] SplineTableTest/1.TwoFunctions (16 ms) +43: [ OK ] SplineTableTest/1.TwoFunctions (1 ms) 43: [ RUN ] SplineTableTest/1.ThreeFunctions -43: [ OK ] SplineTableTest/1.ThreeFunctions (17 ms) +43: [ OK ] SplineTableTest/1.ThreeFunctions (1 ms) 43: [ RUN ] SplineTableTest/1.Simd -43: [ OK ] SplineTableTest/1.Simd (1 ms) +43: [ OK ] SplineTableTest/1.Simd (0 ms) 43: [ RUN ] SplineTableTest/1.SimdTwoFunctions -43: [ OK ] SplineTableTest/1.SimdTwoFunctions (11 ms) -43: [----------] 10 tests from SplineTableTest/1 (64 ms total) +43: [ OK ] SplineTableTest/1.SimdTwoFunctions (1 ms) +43: [----------] 10 tests from SplineTableTest/1 (8 ms total) 43: 43: [----------] Global test environment tear-down -43: [==========] 20 tests from 2 test suites ran. (453 ms total) +43: [==========] 20 tests from 2 test suites ran. (55 ms total) 43: [ PASSED ] 20 tests. -43/91 Test #43: TableUnitTests ............................... Passed 1.31 sec +43/91 Test #43: TableUnitTests ............................... Passed 0.34 sec test 44 Start 44: TaskAssignmentUnitTests @@ -228104,7 +227542,7 @@ 44: [----------] Global test environment tear-down 44: [==========] 3 tests from 2 test suites ran. (0 ms total) 44: [ PASSED ] 3 tests. -44/91 Test #44: TaskAssignmentUnitTests ...................... Passed 0.87 sec +44/91 Test #44: TaskAssignmentUnitTests ...................... Passed 0.29 sec test 45 Start 45: GmxTimingTests @@ -228129,9 +227567,9 @@ 45: [----------] 6 tests from TimingTest (1 ms total) 45: 45: [----------] Global test environment tear-down -45: [==========] 6 tests from 1 test suite ran. (2 ms total) +45: [==========] 6 tests from 1 test suite ran. (1 ms total) 45: [ PASSED ] 6 tests. -45/91 Test #45: GmxTimingTests ............................... Passed 0.82 sec +45/91 Test #45: GmxTimingTests ............................... Passed 0.31 sec test 46 Start 46: TopologyTest @@ -228185,7 +227623,7 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.AnalyseWorksDefaultGroups (17 ms) +46: [ OK ] IndexTest.AnalyseWorksDefaultGroups (2 ms) 46: [ RUN ] IndexTest.WriteIndexWorks 46: 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -228197,7 +227635,7 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.WriteIndexWorks (26 ms) +46: [ OK ] IndexTest.WriteIndexWorks (1 ms) 46: [ RUN ] IndexTest.WriteAndReadIndexWorks 46: 46: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -228209,8 +227647,8 @@ 46: be removed in a future GROMACS version. Please, consider 46: using another file format for your input. 46: -46: [ OK ] IndexTest.WriteAndReadIndexWorks (12 ms) -46: [----------] 3 tests from IndexTest (56 ms total) +46: [ OK ] IndexTest.WriteAndReadIndexWorks (1 ms) +46: [----------] 3 tests from IndexTest (6 ms total) 46: 46: [----------] 4 tests from MtopTest 46: [ RUN ] MtopTest.RangeBasedLoop @@ -228244,7 +227682,7 @@ 46: [ RUN ] StringTableTest.AddTwoDistinctEntries 46: [ OK ] StringTableTest.AddTwoDistinctEntries (0 ms) 46: [ RUN ] StringTableTest.TryToAddDuplicates -46: [ OK ] StringTableTest.TryToAddDuplicates (12 ms) +46: [ OK ] StringTableTest.TryToAddDuplicates (0 ms) 46: [ RUN ] StringTableTest.AddLargeNumberOfEntries 46: [ OK ] StringTableTest.AddLargeNumberOfEntries (0 ms) 46: [ RUN ] StringTableTest.NoDuplicatesInLargeTable @@ -228257,7 +227695,7 @@ 46: [ OK ] StringTableTest.RoundtripWithCorrectStringIndices (0 ms) 46: [ RUN ] StringTableTest.CanCopyToLegacyTable 46: [ OK ] StringTableTest.CanCopyToLegacyTable (0 ms) -46: [----------] 13 tests from StringTableTest (15 ms total) +46: [----------] 13 tests from StringTableTest (1 ms total) 46: 46: [----------] 6 tests from LegacySymtabTest 46: [ RUN ] LegacySymtabTest.EmptyOnOpen @@ -228325,7 +227763,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/17 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (7 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/18 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/19 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/20 @@ -228379,7 +227817,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/44 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (8 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/45 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/46 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanCreate/47 @@ -228485,7 +227923,7 @@ 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/43 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 -46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (12 ms) +46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/44 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/45 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/46 @@ -228504,15 +227942,15 @@ 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/52 (0 ms) 46: [ RUN ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 46: [ OK ] BuildsValidDataStructure/SimulationParticleTest.CanSerialize/53 (0 ms) -46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (56 ms total) +46: [----------] 108 tests from BuildsValidDataStructure/SimulationParticleTest (9 ms total) 46: 46: [----------] Global test environment tear-down -46: [==========] 153 tests from 10 test suites ran. (129 ms total) +46: [==========] 153 tests from 10 test suites ran. (17 ms total) 46: [ PASSED ] 153 tests. 46: 46: YOU HAVE 1 DISABLED TEST 46: -46/91 Test #46: TopologyTest ................................. Passed 1.01 sec +46/91 Test #46: TopologyTest ................................. Passed 0.31 sec test 47 Start 47: PullTest @@ -228542,12 +227980,12 @@ 47: [ OK ] PullTest.TransformationCoordTimeNotAllowed (0 ms) 47: [ RUN ] PullTest.TransformationCoordDummyExpression 47: [ OK ] PullTest.TransformationCoordDummyExpression (0 ms) -47: [----------] 10 tests from PullTest (6 ms total) +47: [----------] 10 tests from PullTest (0 ms total) 47: 47: [----------] Global test environment tear-down -47: [==========] 10 tests from 1 test suite ran. (6 ms total) +47: [==========] 10 tests from 1 test suite ran. (0 ms total) 47: [ PASSED ] 10 tests. -47/91 Test #47: PullTest ..................................... Passed 0.85 sec +47/91 Test #47: PullTest ..................................... Passed 0.31 sec test 48 Start 48: SimdUnitTests @@ -228944,45 +228382,45 @@ 48: [ RUN ] SimdMathTest.maskzInvsqrt 48: [ OK ] SimdMathTest.maskzInvsqrt (0 ms) 48: [ RUN ] SimdMathTest.invsqrtPair -48: [ OK ] SimdMathTest.invsqrtPair (8 ms) +48: [ OK ] SimdMathTest.invsqrtPair (0 ms) 48: [ RUN ] SimdMathTest.sqrt 48: [ OK ] SimdMathTest.sqrt (0 ms) 48: [ RUN ] SimdMathTest.sqrtUnsafe 48: [ OK ] SimdMathTest.sqrtUnsafe (0 ms) 48: [ RUN ] SimdMathTest.inv -48: [ OK ] SimdMathTest.inv (2 ms) +48: [ OK ] SimdMathTest.inv (1 ms) 48: [ RUN ] SimdMathTest.maskzInv 48: [ OK ] SimdMathTest.maskzInv (0 ms) 48: [ RUN ] SimdMathTest.cbrt 48: [ OK ] SimdMathTest.cbrt (0 ms) 48: [ RUN ] SimdMathTest.invcbrt -48: [ OK ] SimdMathTest.invcbrt (1 ms) +48: [ OK ] SimdMathTest.invcbrt (0 ms) 48: [ RUN ] SimdMathTest.log2 48: [ OK ] SimdMathTest.log2 (0 ms) 48: [ RUN ] SimdMathTest.log 48: [ OK ] SimdMathTest.log (0 ms) 48: [ RUN ] SimdMathTest.exp2 -48: [ OK ] SimdMathTest.exp2 (18 ms) +48: [ OK ] SimdMathTest.exp2 (0 ms) 48: [ RUN ] SimdMathTest.exp2Unsafe 48: [ OK ] SimdMathTest.exp2Unsafe (0 ms) 48: [ RUN ] SimdMathTest.exp -48: [ OK ] SimdMathTest.exp (2 ms) +48: [ OK ] SimdMathTest.exp (0 ms) 48: [ RUN ] SimdMathTest.expUnsafe -48: [ OK ] SimdMathTest.expUnsafe (12 ms) +48: [ OK ] SimdMathTest.expUnsafe (0 ms) 48: [ RUN ] SimdMathTest.pow 48: [ OK ] SimdMathTest.pow (0 ms) 48: [ RUN ] SimdMathTest.powUnsafe 48: [ OK ] SimdMathTest.powUnsafe (0 ms) 48: [ RUN ] SimdMathTest.erf -48: [ OK ] SimdMathTest.erf (1 ms) +48: [ OK ] SimdMathTest.erf (0 ms) 48: [ RUN ] SimdMathTest.erfc -48: [ OK ] SimdMathTest.erfc (13 ms) +48: [ OK ] SimdMathTest.erfc (0 ms) 48: [ RUN ] SimdMathTest.sin -48: [ OK ] SimdMathTest.sin (1 ms) +48: [ OK ] SimdMathTest.sin (0 ms) 48: [ RUN ] SimdMathTest.cos -48: [ OK ] SimdMathTest.cos (1 ms) +48: [ OK ] SimdMathTest.cos (0 ms) 48: [ RUN ] SimdMathTest.tan -48: [ OK ] SimdMathTest.tan (13 ms) +48: [ OK ] SimdMathTest.tan (0 ms) 48: [ RUN ] SimdMathTest.asin 48: [ OK ] SimdMathTest.asin (0 ms) 48: [ RUN ] SimdMathTest.acos @@ -228992,7 +228430,7 @@ 48: [ RUN ] SimdMathTest.atan2 48: [ OK ] SimdMathTest.atan2 (0 ms) 48: [ RUN ] SimdMathTest.pmeForceCorrection -48: [ OK ] SimdMathTest.pmeForceCorrection (12 ms) +48: [ OK ] SimdMathTest.pmeForceCorrection (0 ms) 48: [ RUN ] SimdMathTest.pmePotentialCorrection 48: [ OK ] SimdMathTest.pmePotentialCorrection (0 ms) 48: [ RUN ] SimdMathTest.invsqrtSingleAccuracy @@ -229004,21 +228442,21 @@ 48: [ RUN ] SimdMathTest.sqrtSingleAccuracyUnsafe 48: [ OK ] SimdMathTest.sqrtSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.invSingleAccuracy -48: [ OK ] SimdMathTest.invSingleAccuracy (14 ms) +48: [ OK ] SimdMathTest.invSingleAccuracy (1 ms) 48: [ RUN ] SimdMathTest.cbrtSingleAccuracy 48: [ OK ] SimdMathTest.cbrtSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.invcbrtSingleAccuracy -48: [ OK ] SimdMathTest.invcbrtSingleAccuracy (1 ms) +48: [ OK ] SimdMathTest.invcbrtSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.log2SingleAccuracy 48: [ OK ] SimdMathTest.log2SingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.logSingleAccuracy -48: [ OK ] SimdMathTest.logSingleAccuracy (12 ms) +48: [ OK ] SimdMathTest.logSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.exp2SingleAccuracy -48: [ OK ] SimdMathTest.exp2SingleAccuracy (2 ms) +48: [ OK ] SimdMathTest.exp2SingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.exp2SingleAccuracyUnsafe 48: [ OK ] SimdMathTest.exp2SingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.expSingleAccuracy -48: [ OK ] SimdMathTest.expSingleAccuracy (14 ms) +48: [ OK ] SimdMathTest.expSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.expSingleAccuracyUnsafe 48: [ OK ] SimdMathTest.expSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.powSingleAccuracy @@ -229026,19 +228464,19 @@ 48: [ RUN ] SimdMathTest.powSingleAccuracyUnsafe 48: [ OK ] SimdMathTest.powSingleAccuracyUnsafe (0 ms) 48: [ RUN ] SimdMathTest.erfSingleAccuracy -48: [ OK ] SimdMathTest.erfSingleAccuracy (1 ms) +48: [ OK ] SimdMathTest.erfSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.erfcSingleAccuracy -48: [ OK ] SimdMathTest.erfcSingleAccuracy (9 ms) +48: [ OK ] SimdMathTest.erfcSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.sinSingleAccuracy -48: [ OK ] SimdMathTest.sinSingleAccuracy (1 ms) +48: [ OK ] SimdMathTest.sinSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.cosSingleAccuracy -48: [ OK ] SimdMathTest.cosSingleAccuracy (13 ms) +48: [ OK ] SimdMathTest.cosSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.tanSingleAccuracy -48: [ OK ] SimdMathTest.tanSingleAccuracy (1 ms) +48: [ OK ] SimdMathTest.tanSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.asinSingleAccuracy 48: [ OK ] SimdMathTest.asinSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.acosSingleAccuracy -48: [ OK ] SimdMathTest.acosSingleAccuracy (14 ms) +48: [ OK ] SimdMathTest.acosSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.atanSingleAccuracy 48: [ OK ] SimdMathTest.atanSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.atan2SingleAccuracy @@ -229047,7 +228485,7 @@ 48: [ OK ] SimdMathTest.pmeForceCorrectionSingleAccuracy (0 ms) 48: [ RUN ] SimdMathTest.pmePotentialCorrectionSingleAccuracy 48: [ OK ] SimdMathTest.pmePotentialCorrectionSingleAccuracy (0 ms) -48: [----------] 56 tests from SimdMathTest (196 ms total) +48: [----------] 56 tests from SimdMathTest (22 ms total) 48: 48: [----------] 1 test from EmptyArrayRefTest 48: [ RUN ] EmptyArrayRefTest.IsEmpty @@ -229184,7 +228622,7 @@ 48: [ OK ] Simd4FloatingpointTest.dotProduct (0 ms) 48: [ RUN ] Simd4FloatingpointTest.transpose 48: [ OK ] Simd4FloatingpointTest.transpose (0 ms) -48: [----------] 32 tests from Simd4FloatingpointTest (12 ms total) +48: [----------] 32 tests from Simd4FloatingpointTest (0 ms total) 48: 48: [----------] 2 tests from Simd4MathTest 48: [ RUN ] Simd4MathTest.invsqrt @@ -229199,9 +228637,9 @@ 48: [----------] 1 test from Simd4VectorOperationsTest (0 ms total) 48: 48: [----------] Global test environment tear-down -48: [==========] 288 tests from 22 test suites ran. (211 ms total) +48: [==========] 288 tests from 22 test suites ran. (23 ms total) 48: [ PASSED ] 288 tests. -48/91 Test #48: SimdUnitTests ................................ Passed 1.08 sec +48/91 Test #48: SimdUnitTests ................................ Passed 0.33 sec test 49 Start 49: CompatibilityHelpersTests @@ -229249,7 +228687,7 @@ 49: [----------] Global test environment tear-down 49: [==========] 9 tests from 6 test suites ran. (0 ms total) 49: [ PASSED ] 9 tests. -49/91 Test #49: CompatibilityHelpersTests .................... Passed 0.89 sec +49/91 Test #49: CompatibilityHelpersTests .................... Passed 0.32 sec test 50 Start 50: GmxAnaTest @@ -229290,7 +228728,7 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductLYS1.xvg and histo-chiprodLYS1.xvg Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg Printing chiproductGLU7.xvg and histo-chiprodGLU7.xvg Printing chiproductLEU8.xvg and histo-chiprodLEU8.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithAll (3412 ms) +50: [ OK ] GmxChiTest.gmxchiWorksWithAll (478 ms) 50: [ RUN ] GmxChiTest.gmxchiWorksWithr0AndrN 50: Analyzing from residue 2 to residue 6 50: 5 residues with dihedrals found @@ -229305,8 +228743,8 @@ 50: Now printing out rotamer occupancies... 50: Now calculating Chi product trajectories... 50: Printing chiproductVAL2.xvg and histo-chiprodVAL2.xvg Printing chiproductPHE3.xvg and histo-chiprodPHE3.xvg Printing chiproductARG5.xvg and histo-chiprodARG5.xvg Printing chiproductCYS6.xvg and histo-chiprodCYS6.xvg -50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (1931 ms) -50: [----------] 2 tests from GmxChiTest (6026 ms total) +50: [ OK ] GmxChiTest.gmxchiWorksWithr0AndrN (245 ms) +50: [----------] 2 tests from GmxChiTest (800 ms total) 50: 50: [----------] 10 tests from MindistTest 50: [ RUN ] MindistTest.mindistWorksWithSingleAtoms @@ -229320,7 +228758,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistWorksWithSingleAtoms (57 ms) +50: [ OK ] MindistTest.mindistWorksWithSingleAtoms (3 ms) 50: [ RUN ] MindistTest.mindistWorksWithMultipleAtoms 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -229356,7 +228794,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.mindistPicksUpContacts (10 ms) +50: [ OK ] MindistTest.mindistPicksUpContacts (0 ms) 50: [ RUN ] MindistTest.ngWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -229369,7 +228807,7 @@ 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.ngWorks (1 ms) +50: [ OK ] MindistTest.ngWorks (0 ms) 50: [ RUN ] MindistTest.groupWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -229381,7 +228819,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 3: 'atoms12' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.groupWorks (14 ms) +50: [ OK ] MindistTest.groupWorks (4 ms) 50: [ RUN ] MindistTest.maxDistWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -229393,7 +228831,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 2: 'atom3' 50: Selected 3: 'atoms12' -50: [ OK ] MindistTest.maxDistWorks (1 ms) +50: [ OK ] MindistTest.maxDistWorks (0 ms) 50: [ RUN ] MindistTest.noPbcWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -229405,7 +228843,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 0: 'atom1' 50: Selected 1: 'atom2' -50: [ OK ] MindistTest.noPbcWorks (5 ms) +50: [ OK ] MindistTest.noPbcWorks (0 ms) 50: [ RUN ] MindistTest.resPerTimeWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -229417,7 +228855,7 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 3: 'atoms12' 50: Selected 2: 'atom3' -50: [ OK ] MindistTest.resPerTimeWorks (1 ms) +50: [ OK ] MindistTest.resPerTimeWorks (7 ms) 50: [ RUN ] MindistTest.matrixWorks 50: Group 0 ( atom1) has 1 elements 50: Group 1 ( atom2) has 1 elements @@ -229429,8 +228867,8 @@ 50: Reading frame 0 time 0.000 Last frame 0 time 0.000 50: Selected 5: 'atoms123' 50: Special case: making distance matrix between all atoms in group atoms123 -50: [ OK ] MindistTest.matrixWorks (13 ms) -50: [----------] 10 tests from MindistTest (108 ms total) +50: [ OK ] MindistTest.matrixWorks (0 ms) +50: [----------] 10 tests from MindistTest (20 ms total) 50: 50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 @@ -229440,14 +228878,14 @@ 50: Select a group: trr version: GMX_trn_file (single precision) 50: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/0 (0 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements 50: Group 2 ( SOL) has 6 elements 50: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (9 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/1 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229455,7 +228893,7 @@ 50: Select a group: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. 50: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (2 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/2 (0 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229463,21 +228901,21 @@ 50: Select a group: Reading frames from pdb file Reading frame 0 time 0.000 'Generated by trjconv t= 1.00000 step= 1', 6 atoms 50: Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (10 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/3 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements 50: Group 2 ( SOL) has 6 elements 50: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (1 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/4 (0 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements 50: Group 2 ( SOL) has 6 elements 50: Select a group: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (10 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.WithDifferentInputFormats/5 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229500,7 +228938,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (11 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/0 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229523,7 +228961,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (15 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/1 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229547,7 +228985,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (12 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/2 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229571,7 +229009,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (11 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/3 (22 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229594,7 +229032,7 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (15 ms) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/4 (1 ms) 50: [ RUN ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 50: Group 0 ( System) has 6 elements 50: Group 1 ( Water) has 6 elements @@ -229617,13 +229055,13 @@ 50: using another file format for your input. 50: 50: Selected 0: 'System' -50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (8 ms) -50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (113 ms total) +50: [ OK ] NoFatalErrorWhenWritingFrom/GmxTraj.RotationalKineticEnergy/5 (5 ms) +50: [----------] 12 tests from NoFatalErrorWhenWritingFrom/GmxTraj (41 ms total) 50: 50: [----------] Global test environment tear-down -50: [==========] 31 tests from 4 test suites ran. (6249 ms total) +50: [==========] 31 tests from 4 test suites ran. (863 ms total) 50: [ PASSED ] 31 tests. -50/91 Test #50: GmxAnaTest ................................... Passed 7.16 sec +50/91 Test #50: GmxAnaTest ................................... Passed 1.17 sec test 51 Start 51: GmxPreprocessTests @@ -229634,7 +229072,7 @@ 51: [----------] Global test environment set-up. 51: [----------] 4 tests from GenconfTest 51: [ RUN ] GenconfTest.nbox_Works -51: [ OK ] GenconfTest.nbox_Works (7 ms) +51: [ OK ] GenconfTest.nbox_Works (0 ms) 51: [ RUN ] GenconfTest.nbox_norenumber_Works 51: [ OK ] GenconfTest.nbox_norenumber_Works (0 ms) 51: [ RUN ] GenconfTest.nbox_dist_Works @@ -229653,7 +229091,7 @@ 51: center of geometry: 1.733667, 1.477000, 0.905167 51: center of geometry: 1.733667, 1.477000, 0.905167 51: [ OK ] GenconfTest.nbox_rot_Works (0 ms) -51: [----------] 4 tests from GenconfTest (9 ms total) +51: [----------] 4 tests from GenconfTest (2 ms total) 51: 51: [----------] 2 tests from GenionTest 51: [ RUN ] GenionTest.HighConcentrationIonPlacement @@ -229703,7 +229141,7 @@ 51: Replacing solvent molecule 155 (atom 465) with CL 51: Replacing solvent molecule 99 (atom 297) with CL 51: -51: Setting the LD random seed to 2111700735 +51: Setting the LD random seed to -2168979 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -229721,7 +229159,7 @@ 51: Will try to add 4 NA ions and 4 CL ions. 51: Select a continuous group of solvent molecules 51: Selected 1: 'Water' -51: [ OK ] GenionTest.HighConcentrationIonPlacement (1984 ms) +51: [ OK ] GenionTest.HighConcentrationIonPlacement (216 ms) 51: [ RUN ] GenionTest.NoIonPlacement 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_input.mdp]: @@ -229753,7 +229191,7 @@ 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GenionTest_NoIonPlacement_spc216_with_methane.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 51: No ions to add, will just copy input configuration. -51: Setting the LD random seed to 939259645 +51: Setting the LD random seed to -1615168137 51: 51: Generated 331705 of the 331705 non-bonded parameter combinations 51: @@ -229768,8 +229206,8 @@ 51: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GenionTest.NoIonPlacement (1770 ms) -51: [----------] 2 tests from GenionTest (3754 ms total) +51: [ OK ] GenionTest.NoIonPlacement (202 ms) +51: [----------] 2 tests from GenionTest (418 ms total) 51: 51: [----------] 1 test from GenRestrTest 51: [ RUN ] GenRestrTest.SimpleRestraintsGenerated @@ -229787,8 +229225,8 @@ 51: Group 9 ( SideChain-H) has 35 elements 51: Select a group: Select group to position restrain 51: Selected 3: 'C-alpha' -51: [ OK ] GenRestrTest.SimpleRestraintsGenerated (10 ms) -51: [----------] 1 test from GenRestrTest (10 ms total) +51: [ OK ] GenRestrTest.SimpleRestraintsGenerated (1 ms) +51: [----------] 1 test from GenRestrTest (1 ms total) 51: 51: [----------] 9 tests from PreprocessingAtomTypesTest 51: [ RUN ] PreprocessingAtomTypesTest.EmptyOnCreate @@ -229857,7 +229295,7 @@ 51: 51: There were 2 NOTEs 51: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GromppDirectiveTest_edgeCaseAtomTypeNames_directives.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -51: Setting the LD random seed to 2044653053 +51: Setting the LD random seed to -538021889 51: 51: Generated 10 of the 10 non-bonded parameter combinations 51: @@ -229865,7 +229303,7 @@ 51: 51: Excluding 0 bonded neighbours molecule type 'A' 51: -51: Setting gen_seed to -134255633 +51: Setting gen_seed to -612639065 51: 51: Velocities were taken from a Maxwell distribution at 300 K 51: Analysing residue names: @@ -229881,8 +229319,8 @@ 51: Note that mdrun will redetermine rlist based on the actual pair-list setup 51: 51: This run will generate roughly 0 Mb of data -51: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (35 ms) -51: [----------] 1 test from GromppDirectiveTest (35 ms total) +51: [ OK ] GromppDirectiveTest.edgeCaseAtomTypeNames (64 ms) +51: [----------] 1 test from GromppDirectiveTest (64 ms total) 51: 51: [----------] 5 tests from InsertMoleculesTest 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration @@ -229915,7 +229353,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration_out.gro 51: 51: Output configuration contains 8 atoms in 4 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (2 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration (1 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox 51: Initialising inter-atomic distances... 51: @@ -229949,7 +229387,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox_out.gro 51: 51: Output configuration contains 10 atoms in 10 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (17 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoEmptyBox (0 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoEnlargedBox 51: Reading solute configuration 51: Initialising inter-atomic distances... @@ -230016,7 +229454,7 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesWithReplacement_out.gro 51: 51: Output configuration contains 632 atoms in 212 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (42 ms) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesWithReplacement (2 ms) 51: [ RUN ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions 51: Initialising inter-atomic distances... 51: @@ -230051,8 +229489,8 @@ 51: Writing generated configuration to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions_out.gro 51: 51: Output configuration contains 6 atoms in 3 residues -51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (22 ms) -51: [----------] 5 tests from InsertMoleculesTest (87 ms total) +51: [ OK ] InsertMoleculesTest.InsertsMoleculesIntoFixedPositions (0 ms) +51: [----------] 5 tests from InsertMoleculesTest (6 ms total) 51: 51: [----------] 3 tests from MassRepartitioning 51: [ RUN ] MassRepartitioning.ValidCaseWorks @@ -230085,7 +229523,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (20 ms) +51: [ OK ] GetIrTest.HandlesDifferentKindsOfMdpLines (1 ms) 51: [ RUN ] GetIrTest.RejectsNonCommentLineWithNoEquals 51: [ OK ] GetIrTest.RejectsNonCommentLineWithNoEquals (0 ms) 51: [ RUN ] GetIrTest.AcceptsKeyWithoutValue @@ -230094,7 +229532,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsKeyWithoutValue (16 ms) +51: [ OK ] GetIrTest.AcceptsKeyWithoutValue (1 ms) 51: [ RUN ] GetIrTest.RejectsValueWithoutKey 51: [ OK ] GetIrTest.RejectsValueWithoutKey (0 ms) 51: [ RUN ] GetIrTest.RejectsEmptyKeyAndEmptyValue @@ -230105,14 +229543,14 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (20 ms) +51: [ OK ] GetIrTest.AcceptsDefineParametersWithValuesIncludingAssignment (1 ms) 51: [ RUN ] GetIrTest.AcceptsEmptyLines 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsEmptyLines_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsEmptyLines (16 ms) +51: [ OK ] GetIrTest.AcceptsEmptyLines (1 ms) 51: [ RUN ] GetIrTest.MtsCheckNstcalcenergy 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstcalcenergy_input.mdp]: @@ -230123,7 +229561,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckNstcalcenergy (19 ms) +51: [ OK ] GetIrTest.MtsCheckNstcalcenergy (1 ms) 51: [ RUN ] GetIrTest.MtsCheckNstenergy 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstenergy_input.mdp]: @@ -230138,7 +229576,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckNstenergy (19 ms) +51: [ OK ] GetIrTest.MtsCheckNstenergy (1 ms) 51: [ RUN ] GetIrTest.MtsCheckNstpcouple 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstpcouple_input.mdp, line 7]: @@ -230169,7 +229607,7 @@ 51: compressibility must be > 0 when using pressure coupling Berendsen 51: 51: -51: [ OK ] GetIrTest.MtsCheckNstpcouple (22 ms) +51: [ OK ] GetIrTest.MtsCheckNstpcouple (1 ms) 51: [ RUN ] GetIrTest.MtsCheckNstdhdl 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckNstdhdl_input.mdp]: @@ -230189,7 +229627,7 @@ 51: Lambda state must be set, either with init-lambda-state or with 51: init-lambda 51: -51: [ OK ] GetIrTest.MtsCheckNstdhdl (3 ms) +51: [ OK ] GetIrTest.MtsCheckNstdhdl (1 ms) 51: [ RUN ] GetIrTest.MtsCheckSDNotSupported 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MtsCheckSDNotSupported_input.mdp]: @@ -230200,28 +229638,28 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MtsCheckSDNotSupported (19 ms) +51: [ OK ] GetIrTest.MtsCheckSDNotSupported (1 ms) 51: [ RUN ] GetIrTest.AcceptsElectricField 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricField_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsElectricField (20 ms) +51: [ OK ] GetIrTest.AcceptsElectricField (1 ms) 51: [ RUN ] GetIrTest.AcceptsElectricFieldPulsed 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldPulsed_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (32 ms) +51: [ OK ] GetIrTest.AcceptsElectricFieldPulsed (1 ms) 51: [ RUN ] GetIrTest.AcceptsElectricFieldOscillating 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsElectricFieldOscillating_input.mdp]: 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (17 ms) +51: [ OK ] GetIrTest.AcceptsElectricFieldOscillating (1 ms) 51: [ RUN ] GetIrTest.RejectsDuplicateOldAndNewKeys 51: [ OK ] GetIrTest.RejectsDuplicateOldAndNewKeys (0 ms) 51: [ RUN ] GetIrTest.AcceptsImplicitSolventNo @@ -230230,7 +229668,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsImplicitSolventNo (16 ms) +51: [ OK ] GetIrTest.AcceptsImplicitSolventNo (1 ms) 51: [ RUN ] GetIrTest.RejectsImplicitSolventYes 51: [ OK ] GetIrTest.RejectsImplicitSolventYes (0 ms) 51: [ RUN ] GetIrTest.AcceptsMimic @@ -230239,7 +229677,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsMimic (16 ms) +51: [ OK ] GetIrTest.AcceptsMimic (1 ms) 51: [ RUN ] GetIrTest.AcceptsTransformationCoord 51: 51: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_AcceptsTransformationCoord_input.mdp, line 11]: @@ -230253,7 +229691,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.AcceptsTransformationCoord (16 ms) +51: [ OK ] GetIrTest.AcceptsTransformationCoord (1 ms) 51: [ RUN ] GetIrTest.InvalidTransformationCoordWithConstraint 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordWithConstraint_input.mdp, line 7]: @@ -230264,7 +229702,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (19 ms) +51: [ OK ] GetIrTest.InvalidTransformationCoordWithConstraint (1 ms) 51: [ RUN ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidPullCoordWithConstraintInTransformationExpression_input.mdp, line 10]: @@ -230276,7 +229714,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (16 ms) +51: [ OK ] GetIrTest.InvalidPullCoordWithConstraintInTransformationExpression (1 ms) 51: [ RUN ] GetIrTest.InvalidTransformationCoordDxValue 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_InvalidTransformationCoordDxValue_input.mdp, line 7]: @@ -230288,7 +229726,7 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (15 ms) +51: [ OK ] GetIrTest.InvalidTransformationCoordDxValue (1 ms) 51: [ RUN ] GetIrTest.MissingTransformationCoordExpression 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_MissingTransformationCoordExpression_input.mdp, line 5]: @@ -230300,15 +229738,15 @@ 51: For a correct single-point energy evaluation with nsteps = 0, use 51: continuation = yes to avoid constraining the input coordinates. 51: -51: [ OK ] GetIrTest.MissingTransformationCoordExpression (19 ms) +51: [ OK ] GetIrTest.MissingTransformationCoordExpression (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (15 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (15 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_ExactlyAsManyStep_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (2 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (14 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_ExactlyAsManyStep_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_input.mdp]: @@ -230318,7 +229756,7 @@ 51: potentials. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (19 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -230327,7 +229765,7 @@ 51: after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (10 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_SC_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -230336,7 +229774,7 @@ 51: after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (2 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_NoSC_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_input.mdp]: @@ -230345,7 +229783,7 @@ 51: simulation after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (14 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta 51: 51: ERROR 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/GetIrTest_lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta_input.mdp]: @@ -230354,12 +229792,12 @@ 51: simulation after 100001 steps. 51: 51: -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (15 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_OneStepTooMuch_negativeDelta (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (19 ms) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep (1 ms) 51: [ RUN ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta -51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (2 ms) -51: [----------] 35 tests from GetIrTest (482 ms total) +51: [ OK ] GetIrTest.lambdaOverOneCheck_LambdaVector_And_ExactlyAsManyStep_negativeDelta (1 ms) +51: [----------] 35 tests from GetIrTest (41 ms total) 51: 51: [----------] 6 tests from SolvateTest 51: [ RUN ] SolvateTest.cs_box_Works @@ -230401,7 +229839,7 @@ 51: Density : 1056.36 (g/l) 51: Number of solvent molecules: 47 51: -51: [ OK ] SolvateTest.cs_box_Works (27 ms) +51: [ OK ] SolvateTest.cs_box_Works (2 ms) 51: [ RUN ] SolvateTest.cs_cp_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -230443,7 +229881,7 @@ 51: Density : 974.777 (g/l) 51: Number of solvent molecules: 886 51: -51: [ OK ] SolvateTest.cs_cp_Works (118 ms) +51: [ OK ] SolvateTest.cs_cp_Works (12 ms) 51: [ RUN ] SolvateTest.cs_cp_p_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -230487,7 +229925,7 @@ 51: 51: Processing topology 51: Adding line for 886 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_cs_cp_p_Works_spc-and-methanol.top) -51: [ OK ] SolvateTest.cs_cp_p_Works (126 ms) +51: [ OK ] SolvateTest.cs_cp_p_Works (157 ms) 51: [ RUN ] SolvateTest.shell_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -230530,7 +229968,7 @@ 51: Density : 279.3 (g/l) 51: Number of solvent molecules: 252 51: -51: [ OK ] SolvateTest.shell_Works (60 ms) +51: [ OK ] SolvateTest.shell_Works (8 ms) 51: [ RUN ] SolvateTest.update_Topology_Works 51: Reading solute configuration 51: Reading solvent configuration @@ -230576,7 +230014,7 @@ 51: Processing topology 51: Adding line for 1876 solvent molecules with resname (HOH) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) 51: Adding line for 2169 solvent molecules with resname (SOL) to topology file (/build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/gmxpreprocess/tests/Testing/Temporary/SolvateTest_update_Topology_Works_simple.top) -51: [ OK ] SolvateTest.update_Topology_Works (339 ms) +51: [ OK ] SolvateTest.update_Topology_Works (57 ms) 51: [ RUN ] SolvateTest.cs_pdb_big_box_Works 51: Reading solvent configuration 51: @@ -230616,8 +230054,8 @@ 51: Density : 826.409 (g/l) 51: Number of solvent molecules: 221 51: -51: [ OK ] SolvateTest.cs_pdb_big_box_Works (30 ms) -51: [----------] 6 tests from SolvateTest (703 ms total) +51: [ OK ] SolvateTest.cs_pdb_big_box_Works (24 ms) +51: [----------] 6 tests from SolvateTest (263 ms total) 51: 51: [----------] 1 test from TopDirTests 51: [ RUN ] TopDirTests.NamesArrayHasCorrectSize @@ -230630,55 +230068,55 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (14 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/0 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (21 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/1 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (30 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/2 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/3 (4 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (11 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (16 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/6 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (16 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/7 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (16 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFile/8 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 51: 51: Select a group for output: @@ -230688,7 +230126,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (12 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/0 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 51: 51: Select a group for output: @@ -230698,7 +230136,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (12 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/1 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 51: 51: Select a group for output: @@ -230708,7 +230146,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (26 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/2 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 51: 51: Select a group for output: @@ -230718,7 +230156,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/3 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 51: 51: Select a group for output: @@ -230728,7 +230166,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (2 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/4 (15 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 51: 51: Select a group for output: @@ -230738,7 +230176,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (14 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 51: 51: Select a group for output: @@ -230748,7 +230186,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/6 (3 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 51: 51: Select a group for output: @@ -230758,7 +230196,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/7 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 51: 51: Select a group for output: @@ -230768,7 +230206,7 @@ 51: Read 252 atoms 51: Volume: 338.104 nm^3, corresponds to roughly 152100 electrons 51: No velocities found -51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (11 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.ProducesMatchingOutputStructureFileUsingIndexGroup/8 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230781,7 +230219,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (13 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/0 (4 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230794,7 +230232,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (22 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/1 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230807,7 +230245,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (13 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/2 (4 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230820,7 +230258,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (12 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/3 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230833,7 +230271,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (7 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230846,7 +230284,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230859,7 +230297,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (12 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/6 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230872,7 +230310,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (11 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/7 (7 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230885,7 +230323,7 @@ 51: box volume : 338.10 (nm^3) 51: shift : 0.212 1.187 3.527 (nm) 51: new center : 4.028 2.819 3.723 (nm) -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenter/8 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230905,7 +230343,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (10 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/0 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230925,7 +230363,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (14 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/1 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230945,7 +230383,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (18 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/2 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230965,7 +230403,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (19 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/3 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -230985,7 +230423,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (3 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231005,7 +230443,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (17 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231025,7 +230463,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (16 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/6 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231045,7 +230483,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (11 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/7 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231065,7 +230503,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesCenterAndDiameter/8 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231084,7 +230522,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (22 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/0 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231103,7 +230541,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (13 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/1 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231122,7 +230560,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (23 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/2 (2 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231141,7 +230579,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (16 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/3 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231160,7 +230598,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (15 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/4 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231179,7 +230617,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (7 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/5 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231198,7 +230636,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (12 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/6 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231217,7 +230655,7 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (11 ms) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/7 (1 ms) 51: [ RUN ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 51: Note that major changes are planned in future for editconf, to improve usability and utility. 51: Read 252 atoms @@ -231236,48 +230674,48 @@ 51: WARNING: No boxtype specified - distance condition applied in each dimension. 51: If the molecule rotates the actual distance will be smaller. You might want 51: to use a cubic box instead, or why not try a dodecahedron today? -51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (16 ms) -51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (703 ms total) +51: [ OK ] SinglePeptideFragments/EditconfTest.HandlesBothNoCenterAndDiameter/8 (1 ms) +51: [----------] 45 tests from SinglePeptideFragments/EditconfTest (109 ms total) 51: 51: [----------] 16 tests from CorrectVelocity/MaxwellTest 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/0 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/0 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/1 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (9 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/1 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/2 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/2 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/3 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/3 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/4 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (9 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/4 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/5 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/5 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/6 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/6 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/7 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (9 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/7 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/8 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/8 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/9 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (9 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/9 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/10 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/10 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/11 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/11 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/12 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (13 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/12 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/13 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (1 ms) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/13 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/14 51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/14 (0 ms) 51: [ RUN ] CorrectVelocity/MaxwellTest.CreationWorks/15 -51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (9 ms) -51: [----------] 16 tests from CorrectVelocity/MaxwellTest (74 ms total) +51: [ OK ] CorrectVelocity/MaxwellTest.CreationWorks/15 (0 ms) +51: [----------] 16 tests from CorrectVelocity/MaxwellTest (9 ms total) 51: 51: [----------] Global test environment tear-down -51: [==========] 138 tests from 13 test suites ran. (5863 ms total) +51: [==========] 138 tests from 13 test suites ran. (918 ms total) 51: [ PASSED ] 138 tests. -51/91 Test #51: GmxPreprocessTests ........................... Passed 6.77 sec +51/91 Test #51: GmxPreprocessTests ........................... Passed 1.23 sec test 52 Start 52: Pdb2gmx1Test @@ -231366,7 +230804,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (183 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (26 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231449,7 +230887,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (201 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (26 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231528,7 +230966,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (180 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (17 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231609,7 +231047,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (178 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231692,7 +231130,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (404 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (72 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231775,7 +231213,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (157 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231861,7 +231299,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (215 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (20 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -231943,7 +231381,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (181 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232027,7 +231465,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (183 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232113,7 +231551,7 @@ 52: The Oplsaa force field and the tip3p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (492 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232193,7 +231631,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (167 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232276,7 +231714,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (184 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232355,7 +231793,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (178 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232436,7 +231874,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (167 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232519,7 +231957,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (451 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232602,7 +232040,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (176 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (18 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232688,7 +232126,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (208 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232770,7 +232208,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (189 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (19 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232854,7 +232292,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (177 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -232940,7 +232378,7 @@ 52: The Oplsaa force field and the tip4p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (502 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip4p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (54 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233020,7 +232458,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (148 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (17 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233103,7 +232541,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (158 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (18 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233182,7 +232620,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (176 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233263,7 +232701,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (192 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (17 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233346,7 +232784,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (411 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (45 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233429,7 +232867,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (188 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (20 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233515,7 +232953,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (170 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (19 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233597,7 +233035,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (148 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (18 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233681,7 +233119,7 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (147 ms) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (16 ms) 52: [ RUN ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 52: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/oplsaa.ff/aminoacids.r2b 52: All occupancies are one @@ -233767,13 +233205,13 @@ 52: The Oplsaa force field and the tip5p water model are used. 52: 52: --------- ETON ESAELP ------------ -52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (328 ms) -52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (6859 ms total) +52: [ OK ] Oplsaa/Pdb2gmxTest.Runs/ff_oplsaa_tip5p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (52 ms) +52: [----------] 30 tests from Oplsaa/Pdb2gmxTest (779 ms total) 52: 52: [----------] Global test environment tear-down -52: [==========] 30 tests from 1 test suite ran. (6859 ms total) +52: [==========] 30 tests from 1 test suite ran. (779 ms total) 52: [ PASSED ] 30 tests. -52/91 Test #52: Pdb2gmx1Test ................................. Passed 7.75 sec +52/91 Test #52: Pdb2gmx1Test ................................. Passed 1.08 sec test 53 Start 53: Pdb2gmx2Test @@ -233998,7 +233436,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (155 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234217,7 +233655,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (76 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234432,7 +233870,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (69 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234649,7 +234087,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (110 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -234868,7 +234306,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (230 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (49 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235087,7 +234525,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (165 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235309,7 +234747,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (236 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235527,7 +234965,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (308 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (32 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235747,7 +235185,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (307 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -235969,7 +235407,7 @@ 53: The Gromos43a1 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (408 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (352 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236185,7 +235623,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (215 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236404,7 +235842,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (209 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (22 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236619,7 +236057,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (215 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -236836,7 +236274,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (198 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (38 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237055,7 +236493,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (292 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (39 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237274,7 +236712,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (174 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237496,7 +236934,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (187 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (23 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237714,7 +237152,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (180 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -237934,7 +237372,7 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (165 ms) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 53: [ RUN ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos43a1.ff/aminoacids.r2b 53: All occupancies are one @@ -238156,8 +237594,8 @@ 53: The Gromos43a1 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (306 ms) -53: [----------] 20 tests from G43a1/Pdb2gmxTest (4224 ms total) +53: [ OK ] G43a1/Pdb2gmxTest.Runs/ff_gromos43a1_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (51 ms) +53: [----------] 20 tests from G43a1/Pdb2gmxTest (882 ms total) 53: 53: [----------] 20 tests from G53a6/Pdb2gmxTest 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -238385,7 +237823,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (258 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238614,7 +238052,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (234 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -238839,7 +238277,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (192 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239066,7 +238504,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (181 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239295,7 +238733,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (317 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (42 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239524,7 +238962,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (218 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239756,7 +239194,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (288 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (25 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -239984,7 +239422,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (272 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240214,7 +239652,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (214 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240446,7 +239884,7 @@ 53: The Gromos53a6 force field and the spc water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (364 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spc_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (41 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240672,7 +240110,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (222 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (23 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -240901,7 +240339,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (294 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241126,7 +240564,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (199 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (24 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241353,7 +240791,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (170 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (28 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241582,7 +241020,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (287 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (43 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -241811,7 +241249,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (164 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (22 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -242043,7 +241481,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (152 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (24 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -242271,7 +241709,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (134 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (25 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -242501,7 +241939,7 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (134 ms) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 53: [ RUN ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 53: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/gromos53a6.ff/aminoacids.r2b 53: All occupancies are one @@ -242733,13 +242171,13 @@ 53: The Gromos53a6 force field and the spce water model are used. 53: 53: --------- ETON ESAELP ------------ -53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (268 ms) -53: [----------] 20 tests from G53a6/Pdb2gmxTest (4604 ms total) +53: [ OK ] G53a6/Pdb2gmxTest.Runs/ff_gromos53a6_spce_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (44 ms) +53: [----------] 20 tests from G53a6/Pdb2gmxTest (563 ms total) 53: 53: [----------] Global test environment tear-down -53: [==========] 40 tests from 2 test suites ran. (8829 ms total) +53: [==========] 40 tests from 2 test suites ran. (1445 ms total) 53: [ PASSED ] 40 tests. -53/91 Test #53: Pdb2gmx2Test ................................. Passed 9.72 sec +53/91 Test #53: Pdb2gmx2Test ................................. Passed 1.75 sec test 54 Start 54: Pdb2gmx3Test @@ -242839,7 +242277,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (240 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (25 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -242933,7 +242371,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (127 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (28 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243023,7 +242461,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (126 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (23 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243115,7 +242553,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (113 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (23 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243209,7 +242647,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (180 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (58 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243303,7 +242741,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (70 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (38 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243400,7 +242838,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (87 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (93 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243493,7 +242931,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (86 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (100 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243588,7 +243026,7 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (103 ms) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (22 ms) 54: [ RUN ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/amber99sb-ildn.ff/dna.r2b @@ -243685,8 +243123,8 @@ 54: The Amber99sb-ildn force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (611 ms) -54: [----------] 10 tests from Amber/Pdb2gmxTest (1749 ms total) +54: [ OK ] Amber/Pdb2gmxTest.Runs/ff_amber99sbildn_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (72 ms) +54: [----------] 10 tests from Amber/Pdb2gmxTest (487 ms total) 54: 54: [----------] 1 test from AmberTip4p/Pdb2gmxTest 54: [ RUN ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full @@ -243764,8 +243202,8 @@ 54: The Amber99sb-ildn force field and the tip4p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (141 ms) -54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (141 ms total) +54: [ OK ] AmberTip4p/Pdb2gmxTest.Runs/ff_amber99sbildn_tip4p_vsite_none_id_or_ter_merge_no_tip4ppdb_format_gro_match_full (14 ms) +54: [----------] 1 test from AmberTip4p/Pdb2gmxTest (14 ms total) 54: 54: [----------] 12 tests from Charmm/Pdb2gmxTest 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file @@ -243865,7 +243303,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (210 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Apdb_format_gro_match_file (28 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -243966,7 +243404,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (239 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Bpdb_format_gro_match_file (31 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244063,7 +243501,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (215 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Cpdb_format_gro_match_file (21 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244162,7 +243600,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (222 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Dpdb_format_gro_match_file (106 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244263,7 +243701,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (384 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_Epdb_format_gro_match_file (55 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244350,7 +243788,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (94 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_monomerpdb_format_gro_match_file (12 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244451,7 +243889,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (185 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Apdb_format_gro_match_file (24 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244555,7 +243993,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (190 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Bpdb_format_gro_match_file (27 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244655,7 +244093,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (211 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Cpdb_format_gro_match_file (26 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244757,7 +244195,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (169 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Dpdb_format_gro_match_file (24 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244861,7 +244299,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (426 ms) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_Epdb_format_gro_match_file (106 ms) 54: [ RUN ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -244951,8 +244389,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (104 ms) -54: [----------] 12 tests from Charmm/Pdb2gmxTest (2686 ms total) +54: [ OK ] Charmm/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_h_id_or_ter_merge_no_monomerpdb_format_gro_match_file (14 ms) +54: [----------] 12 tests from Charmm/Pdb2gmxTest (480 ms total) 54: 54: [----------] 8 tests from ChainSep/Pdb2gmxTest 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file @@ -245066,7 +244504,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (201 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_all_chainTerpdb_format_gro_match_file (23 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245260,7 +244698,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (204 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_chainTerpdb_format_gro_match_file (23 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245372,7 +244810,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (228 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_all_chainTerpdb_format_gro_match_file (24 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245566,7 +245004,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (208 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_chainTerpdb_format_gro_match_file (23 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245684,7 +245122,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (237 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_chainTerpdb_format_gro_match_file (22 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -245922,7 +245360,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (225 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_chainTerpdb_format_gro_match_file (22 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246028,7 +245466,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (186 ms) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_all_chainTerpdb_format_gro_match_file (23 ms) 54: [ RUN ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246179,8 +245617,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (159 ms) -54: [----------] 8 tests from ChainSep/Pdb2gmxTest (1653 ms total) +54: [ OK ] ChainSep/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_chainTerpdb_format_gro_match_file (18 ms) +54: [----------] 8 tests from ChainSep/Pdb2gmxTest (183 ms total) 54: 54: [----------] 4 tests from ChainChanges/Pdb2gmxTest 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file @@ -246324,7 +245762,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (129 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_merge_no_fragmentspdb_format_pdb_match_file (16 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246466,7 +245904,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (124 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246608,7 +246046,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (133 ms) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) 54: [ RUN ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -246750,8 +246188,8 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (128 ms) -54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (517 ms total) +54: [ OK ] ChainChanges/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_and_ter_merge_no_fragmentspdb_format_pdb_match_file (15 ms) +54: [----------] 4 tests from ChainChanges/Pdb2gmxTest (63 ms total) 54: 54: [----------] 4 tests from Cyclic/Pdb2gmxTest 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file @@ -247008,7 +246446,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (1636 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycrnapdb_format_gro_match_file (175 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -247095,7 +246533,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (359 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_no_cycprotpdb_format_gro_match_file (46 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -247275,7 +246713,7 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (1820 ms) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycrnapdb_format_gro_match_file (289 ms) 54: [ RUN ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/aminoacids.r2b 54: Opening force field file /build/reproducible-path/gromacs-2024.4/share/top/charmm27.ff/rna.r2b @@ -247362,13 +246800,13 @@ 54: The Charmm27 force field and the tip3p water model are used. 54: 54: --------- ETON ESAELP ------------ -54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (137 ms) -54: [----------] 4 tests from Cyclic/Pdb2gmxTest (3954 ms total) +54: [ OK ] Cyclic/Pdb2gmxTest.Runs/ff_charmm27_tip3p_vsite_none_id_or_ter_merge_all_cycprotpdb_format_gro_match_file (49 ms) +54: [----------] 4 tests from Cyclic/Pdb2gmxTest (561 ms total) 54: 54: [----------] Global test environment tear-down -54: [==========] 39 tests from 6 test suites ran. (10703 ms total) +54: [==========] 39 tests from 6 test suites ran. (1790 ms total) 54: [ PASSED ] 39 tests. -54/91 Test #54: Pdb2gmx3Test ................................. Passed 11.59 sec +54/91 Test #54: Pdb2gmx3Test ................................. Passed 2.08 sec test 55 Start 55: CorrelationsTest @@ -247379,26 +246817,26 @@ 55: [----------] Global test environment set-up. 55: [----------] 10 tests from AutocorrTest 55: [ RUN ] AutocorrTest.EacNormal -55: [ OK ] AutocorrTest.EacNormal (198 ms) +55: [ OK ] AutocorrTest.EacNormal (41 ms) 55: [ RUN ] AutocorrTest.EacNoNormalize -55: [ OK ] AutocorrTest.EacNoNormalize (91 ms) +55: [ OK ] AutocorrTest.EacNoNormalize (23 ms) 55: [ RUN ] AutocorrTest.EacCos -55: [ OK ] AutocorrTest.EacCos (176 ms) +55: [ OK ] AutocorrTest.EacCos (49 ms) 55: [ RUN ] AutocorrTest.EacVector -55: [ OK ] AutocorrTest.EacVector (267 ms) +55: [ OK ] AutocorrTest.EacVector (76 ms) 55: [ RUN ] AutocorrTest.EacRcross 55: [ OK ] AutocorrTest.EacRcross (1 ms) 55: [ RUN ] AutocorrTest.EacP0 -55: [ OK ] AutocorrTest.EacP0 (266 ms) +55: [ OK ] AutocorrTest.EacP0 (78 ms) 55: [ RUN ] AutocorrTest.EacP1 -55: [ OK ] AutocorrTest.EacP1 (271 ms) +55: [ OK ] AutocorrTest.EacP1 (73 ms) 55: [ RUN ] AutocorrTest.EacP2 -55: [ OK ] AutocorrTest.EacP2 (534 ms) +55: [ OK ] AutocorrTest.EacP2 (156 ms) 55: [ RUN ] AutocorrTest.EacP3 -55: [ OK ] AutocorrTest.EacP3 (12 ms) +55: [ OK ] AutocorrTest.EacP3 (2 ms) 55: [ RUN ] AutocorrTest.EacP4 -55: [ OK ] AutocorrTest.EacP4 (255 ms) -55: [----------] 10 tests from AutocorrTest (2078 ms total) +55: [ OK ] AutocorrTest.EacP4 (74 ms) +55: [----------] 10 tests from AutocorrTest (579 ms total) 55: 55: [----------] 10 tests from ExpfitTest 55: [ RUN ] ExpfitTest.EffnEXP1 @@ -247406,32 +246844,32 @@ 55: [ RUN ] ExpfitTest.EffnEXP2 55: [ OK ] ExpfitTest.EffnEXP2 (0 ms) 55: [ RUN ] ExpfitTest.EffnEXPEXP -55: [ OK ] ExpfitTest.EffnEXPEXP (1 ms) +55: [ OK ] ExpfitTest.EffnEXPEXP (0 ms) 55: [ RUN ] ExpfitTest.EffnEXP5 -55: [ OK ] ExpfitTest.EffnEXP5 (28 ms) +55: [ OK ] ExpfitTest.EffnEXP5 (2 ms) 55: [ RUN ] ExpfitTest.EffnEXP7 -55: [ OK ] ExpfitTest.EffnEXP7 (12 ms) +55: [ OK ] ExpfitTest.EffnEXP7 (1 ms) 55: [ RUN ] ExpfitTest.EffnEXP9 -55: [ OK ] ExpfitTest.EffnEXP9 (51 ms) +55: [ OK ] ExpfitTest.EffnEXP9 (8 ms) 55: [ RUN ] ExpfitTest.EffnERF -55: [ OK ] ExpfitTest.EffnERF (2 ms) +55: [ OK ] ExpfitTest.EffnERF (1 ms) 55: [ RUN ] ExpfitTest.EffnERREST -55: [ OK ] ExpfitTest.EffnERREST (10 ms) +55: [ OK ] ExpfitTest.EffnERREST (1 ms) 55: [ RUN ] ExpfitTest.EffnVAC -55: [ OK ] ExpfitTest.EffnVAC (24 ms) +55: [ OK ] ExpfitTest.EffnVAC (3 ms) 55: [ RUN ] ExpfitTest.EffnPRES -55: [ OK ] ExpfitTest.EffnPRES (45 ms) -55: [----------] 10 tests from ExpfitTest (179 ms total) +55: [ OK ] ExpfitTest.EffnPRES (7 ms) +55: [----------] 10 tests from ExpfitTest (28 ms total) 55: 55: [----------] 1 test from ManyAutocorrelationTest 55: [ RUN ] ManyAutocorrelationTest.Empty -55: [ OK ] ManyAutocorrelationTest.Empty (12 ms) -55: [----------] 1 test from ManyAutocorrelationTest (12 ms total) +55: [ OK ] ManyAutocorrelationTest.Empty (0 ms) +55: [----------] 1 test from ManyAutocorrelationTest (0 ms total) 55: 55: [----------] Global test environment tear-down -55: [==========] 21 tests from 3 test suites ran. (2284 ms total) +55: [==========] 21 tests from 3 test suites ran. (611 ms total) 55: [ PASSED ] 21 tests. -55/91 Test #55: CorrelationsTest ............................. Passed 3.04 sec +55/91 Test #55: CorrelationsTest ............................. Passed 0.92 sec test 56 Start 56: AnalysisDataUnitTests @@ -247465,8 +246903,8 @@ 56: [ RUN ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData 56: [ OK ] AnalysisDataCommonTest/0.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/0.LimitedStorageWorks -56: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (3 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/0 (6 ms total) +56: [ OK ] AnalysisDataCommonTest/0.LimitedStorageWorks (0 ms) +56: [----------] 8 tests from AnalysisDataCommonTest/0 (1 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/1, where TypeParam = (anonymous namespace)::DataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/1.CallsModuleCorrectly @@ -247485,13 +246923,13 @@ 56: [ OK ] AnalysisDataCommonTest/1.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/1.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/1.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/1 (3 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/1 (1 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/2, where TypeParam = (anonymous namespace)::MultipointInputData 56: [ RUN ] AnalysisDataCommonTest/2.CallsModuleCorrectly 56: [ OK ] AnalysisDataCommonTest/2.CallsModuleCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly -56: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (8 ms) +56: [ OK ] AnalysisDataCommonTest/2.CallsParallelModuleCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly 56: [ OK ] AnalysisDataCommonTest/2.CallsMixedModulesCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/2.CallsColumnModuleCorrectly @@ -247504,7 +246942,7 @@ 56: [ OK ] AnalysisDataCommonTest/2.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/2.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/2.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/2 (12 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/2 (1 ms total) 56: 56: [----------] 8 tests from AnalysisDataCommonTest/3, where TypeParam = (anonymous namespace)::MultipointDataSetsInputData 56: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectly @@ -247512,7 +246950,7 @@ 56: [ RUN ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly 56: [ OK ] AnalysisDataCommonTest/3.CallsParallelModuleCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly -56: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (12 ms) +56: [ OK ] AnalysisDataCommonTest/3.CallsMixedModulesCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly 56: [ OK ] AnalysisDataCommonTest/3.CallsColumnModuleCorrectly (0 ms) 56: [ RUN ] AnalysisDataCommonTest/3.CallsModuleCorrectlyWithOutOfOrderFrames @@ -247523,7 +246961,7 @@ 56: [ OK ] AnalysisDataCommonTest/3.CanAddModuleAfterStoredData (0 ms) 56: [ RUN ] AnalysisDataCommonTest/3.LimitedStorageWorks 56: [ OK ] AnalysisDataCommonTest/3.LimitedStorageWorks (0 ms) -56: [----------] 8 tests from AnalysisDataCommonTest/3 (15 ms total) +56: [----------] 8 tests from AnalysisDataCommonTest/3 (1 ms total) 56: 56: [----------] 4 tests from AnalysisArrayDataTest 56: [ RUN ] AnalysisArrayDataTest.CallsModuleCorrectly @@ -247538,7 +246976,7 @@ 56: 56: [----------] 6 tests from AverageModuleTest 56: [ RUN ] AverageModuleTest.BasicTest -56: [ OK ] AverageModuleTest.BasicTest (9 ms) +56: [ OK ] AverageModuleTest.BasicTest (0 ms) 56: [ RUN ] AverageModuleTest.HandlesMultipointData 56: [ OK ] AverageModuleTest.HandlesMultipointData (0 ms) 56: [ RUN ] AverageModuleTest.HandlesMultipleDataSets @@ -247546,17 +246984,17 @@ 56: [ RUN ] AverageModuleTest.HandlesDataSetAveraging 56: [ OK ] AverageModuleTest.HandlesDataSetAveraging (0 ms) 56: [ RUN ] AverageModuleTest.CanCustomizeXAxis -56: [ OK ] AverageModuleTest.CanCustomizeXAxis (9 ms) +56: [ OK ] AverageModuleTest.CanCustomizeXAxis (0 ms) 56: [ RUN ] AverageModuleTest.CanCustomizeNonUniformXAxis 56: [ OK ] AverageModuleTest.CanCustomizeNonUniformXAxis (0 ms) -56: [----------] 6 tests from AverageModuleTest (21 ms total) +56: [----------] 6 tests from AverageModuleTest (2 ms total) 56: 56: [----------] 2 tests from FrameAverageModuleTest 56: [ RUN ] FrameAverageModuleTest.BasicTest 56: [ OK ] FrameAverageModuleTest.BasicTest (0 ms) 56: [ RUN ] FrameAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] FrameAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 2 tests from FrameAverageModuleTest (1 ms total) +56: [----------] 2 tests from FrameAverageModuleTest (0 ms total) 56: 56: [----------] 7 tests from AnalysisHistogramSettingsTest 56: [ RUN ] AnalysisHistogramSettingsTest.InitializesFromBins @@ -247577,19 +247015,19 @@ 56: 56: [----------] 2 tests from SimpleHistogramModuleTest 56: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectly -56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (9 ms) +56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectly (0 ms) 56: [ RUN ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll -56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (1 ms) -56: [----------] 2 tests from SimpleHistogramModuleTest (10 ms total) +56: [ OK ] SimpleHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) +56: [----------] 2 tests from SimpleHistogramModuleTest (0 ms total) 56: 56: [----------] 3 tests from WeightedHistogramModuleTest 56: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectly -56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (1 ms) +56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectly (0 ms) 56: [ RUN ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll -56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (2 ms) +56: [ OK ] WeightedHistogramModuleTest.ComputesCorrectlyWithAll (0 ms) 56: [ RUN ] WeightedHistogramModuleTest.HandlesMultipleDataSets -56: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (1 ms) -56: [----------] 3 tests from WeightedHistogramModuleTest (5 ms total) +56: [ OK ] WeightedHistogramModuleTest.HandlesMultipleDataSets (0 ms) +56: [----------] 3 tests from WeightedHistogramModuleTest (1 ms total) 56: 56: [----------] 3 tests from BinAverageModuleTest 56: [ RUN ] BinAverageModuleTest.ComputesCorrectly @@ -247598,18 +247036,18 @@ 56: [ OK ] BinAverageModuleTest.ComputesCorrectlyWithAll (0 ms) 56: [ RUN ] BinAverageModuleTest.HandlesMultipleDataSets 56: [ OK ] BinAverageModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from BinAverageModuleTest (2 ms total) +56: [----------] 3 tests from BinAverageModuleTest (1 ms total) 56: 56: [----------] 4 tests from AbstractAverageHistogramTest 56: [ RUN ] AbstractAverageHistogramTest.ClonesCorrectly -56: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (1 ms) +56: [ OK ] AbstractAverageHistogramTest.ClonesCorrectly (0 ms) 56: [ RUN ] AbstractAverageHistogramTest.ComputesCumulativeHistogram 56: [ OK ] AbstractAverageHistogramTest.ComputesCumulativeHistogram (0 ms) 56: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth -56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (3 ms) +56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidth (0 ms) 56: [ RUN ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins 56: [ OK ] AbstractAverageHistogramTest.ResamplesAtDoubleBinWidthWithIntegerBins (0 ms) -56: [----------] 4 tests from AbstractAverageHistogramTest (6 ms total) +56: [----------] 4 tests from AbstractAverageHistogramTest (1 ms total) 56: 56: [----------] 3 tests from LifetimeModuleTest 56: [ RUN ] LifetimeModuleTest.BasicTest @@ -247618,12 +247056,12 @@ 56: [ OK ] LifetimeModuleTest.CumulativeTest (0 ms) 56: [ RUN ] LifetimeModuleTest.HandlesMultipleDataSets 56: [ OK ] LifetimeModuleTest.HandlesMultipleDataSets (0 ms) -56: [----------] 3 tests from LifetimeModuleTest (1 ms total) +56: [----------] 3 tests from LifetimeModuleTest (0 ms total) 56: 56: [----------] Global test environment tear-down -56: [==========] 69 tests from 14 test suites ran. (89 ms total) +56: [==========] 69 tests from 14 test suites ran. (15 ms total) 56: [ PASSED ] 69 tests. -56/91 Test #56: AnalysisDataUnitTests ........................ Passed 0.96 sec +56/91 Test #56: AnalysisDataUnitTests ........................ Passed 0.31 sec test 57 Start 57: CoordinateIOTests @@ -247644,8 +247082,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (15 ms) -57: [----------] 1 test from OutputSelectorDeathTest (15 ms total) +57: [ OK ] OutputSelectorDeathTest.RejectsBadSelection (2 ms) +57: [----------] 1 test from OutputSelectorDeathTest (2 ms total) 57: 57: [----------] 5 tests from TrajectoryFrameWriterTest 57: [ RUN ] TrajectoryFrameWriterTest.RejectsWrongFiletype @@ -247659,7 +247097,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (3 ms) +57: [ OK ] TrajectoryFrameWriterTest.RejectsWrongFiletype (1 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247671,7 +247109,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (10 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithPdbAndNoAtoms (1 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247683,7 +247121,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (15 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderFailsWithGroAndNoAtoms (1 ms) 57: [ RUN ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247705,10 +247143,10 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (13 ms) +57: [ OK ] TrajectoryFrameWriterTest.BuilderImplictlyAddsAtoms (3 ms) 57: [ RUN ] TrajectoryFrameWriterTest.TNGOutputWorks 57: [ OK ] TrajectoryFrameWriterTest.TNGOutputWorks (0 ms) -57: [----------] 5 tests from TrajectoryFrameWriterTest (51 ms total) +57: [----------] 5 tests from TrajectoryFrameWriterTest (9 ms total) 57: 57: [----------] 5 tests from OutputAdapterContainer 57: [ RUN ] OutputAdapterContainer.MakeEmpty @@ -247757,7 +247195,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.RemovesExistingAtoms (2 ms) +57: [ OK ] SetAtomsTest.RemovesExistingAtoms (1 ms) 57: [ RUN ] SetAtomsTest.AddsNewAtoms 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247769,7 +247207,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.AddsNewAtoms (19 ms) +57: [ OK ] SetAtomsTest.AddsNewAtoms (1 ms) 57: [ RUN ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247781,7 +247219,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (10 ms) +57: [ OK ] SetAtomsTest.ThrowsOnRequiredAtomsNotAvailable (1 ms) 57: [ RUN ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247793,7 +247231,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (14 ms) +57: [ OK ] SetAtomsTest.WillUseOldAtomsWhenNoNewAvailable (1 ms) 57: [ RUN ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247805,8 +247243,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (2 ms) -57: [----------] 5 tests from SetAtomsTest (50 ms total) +57: [ OK ] SetAtomsTest.ThrowsWhenUserAtomReplacementNotPossible (1 ms) +57: [----------] 5 tests from SetAtomsTest (8 ms total) 57: 57: [----------] 2 tests from SetBothTimeTest 57: [ RUN ] SetBothTimeTest.StartTimeZeroWorks @@ -247819,8 +247257,8 @@ 57: [ RUN ] SetStartTimeTest.WorksWithNonZeroStart 57: [ OK ] SetStartTimeTest.WorksWithNonZeroStart (0 ms) 57: [ RUN ] SetStartTimeTest.WorksWithZeroStart -57: [ OK ] SetStartTimeTest.WorksWithZeroStart (12 ms) -57: [----------] 2 tests from SetStartTimeTest (12 ms total) +57: [ OK ] SetStartTimeTest.WorksWithZeroStart (0 ms) +57: [----------] 2 tests from SetStartTimeTest (0 ms total) 57: 57: [----------] 1 test from SetTimeStepTest 57: [ RUN ] SetTimeStepTest.SetTimeStepWorks @@ -247839,7 +247277,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (2 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/0 (1 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247851,7 +247289,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (15 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/1 (1 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247863,7 +247301,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (14 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/2 (1 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247875,7 +247313,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (15 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/3 (1 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247887,7 +247325,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (2 ms) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/4 (1 ms) 57: [ RUN ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247899,8 +247337,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (10 ms) -57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (61 ms total) +57: [ OK ] CoordinateFileFileFormats/TrajectoryFrameWriterTest.WorksWithFormats/5 (1 ms) +57: [----------] 6 tests from CoordinateFileFileFormats/TrajectoryFrameWriterTest (10 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/0 @@ -247914,7 +247352,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (15 ms) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247926,7 +247364,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (14 ms) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/1 (1 ms) 57: [ RUN ] ModuleSupported/SetAtomsSupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247938,8 +247376,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (2 ms) -57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (33 ms total) +57: [ OK ] ModuleSupported/SetAtomsSupportedFiles.Works/2 (1 ms) +57: [----------] 3 tests from ModuleSupported/SetAtomsSupportedFiles (5 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetAtomsUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetAtomsUnSupportedFiles.Works/0 @@ -247972,7 +247410,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (30 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/0 (3 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -247994,7 +247432,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (30 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/1 (3 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248016,7 +247454,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (17 ms) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/2 (3 ms) 57: [ RUN ] ModuleSupported/AnyOutputSupportedFiles.Works/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248038,8 +247476,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (30 ms) -57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (109 ms total) +57: [ OK ] ModuleSupported/AnyOutputSupportedFiles.Works/3 (3 ms) +57: [----------] 4 tests from ModuleSupported/AnyOutputSupportedFiles (15 ms total) 57: 57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/0 @@ -248053,7 +247491,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (14 ms) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248065,7 +247503,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (2 ms) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/1 (1 ms) 57: [ RUN ] ModuleSupported/SetVelocitySupportedFiles.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248077,8 +247515,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (11 ms) -57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (29 ms total) +57: [ OK ] ModuleSupported/SetVelocitySupportedFiles.Works/2 (1 ms) +57: [----------] 3 tests from ModuleSupported/SetVelocitySupportedFiles (5 ms total) 57: 57: [----------] 3 tests from ModuleUnSupported/SetVelocityUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetVelocityUnSupportedFiles.Works/0 @@ -248101,7 +247539,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (11 ms) +57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/SetForceSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248113,8 +247551,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (18 ms) -57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (30 ms total) +57: [ OK ] ModuleSupported/SetForceSupportedFiles.Works/1 (1 ms) +57: [----------] 2 tests from ModuleSupported/SetForceSupportedFiles (3 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetForceUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetForceUnSupportedFiles.Works/0 @@ -248139,7 +247577,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (14 ms) +57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248151,8 +247589,8 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (2 ms) -57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (17 ms total) +57: [ OK ] ModuleSupported/SetPrecisionSupportedFiles.Works/1 (1 ms) +57: [----------] 2 tests from ModuleSupported/SetPrecisionSupportedFiles (3 ms total) 57: 57: [----------] 4 tests from ModuleUnSupported/SetPrecisionUnSupportedFiles 57: [ RUN ] ModuleUnSupported/SetPrecisionUnSupportedFiles.Works/0 @@ -248177,7 +247615,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (14 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/0 (1 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/1 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248189,7 +247627,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (14 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/1 (1 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/2 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248201,7 +247639,7 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (2 ms) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/2 (1 ms) 57: [ RUN ] ModuleSupported/NoOptionalOutput.Works/3 57: 57: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248213,13 +247651,13 @@ 57: be removed in a future GROMACS version. Please, consider 57: using another file format for your input. 57: -57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (14 ms) -57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (46 ms total) +57: [ OK ] ModuleSupported/NoOptionalOutput.Works/3 (1 ms) +57: [----------] 4 tests from ModuleSupported/NoOptionalOutput (6 ms total) 57: 57: [----------] Global test environment tear-down -57: [==========] 67 tests from 20 test suites ran. (462 ms total) +57: [==========] 67 tests from 20 test suites ran. (72 ms total) 57: [ PASSED ] 67 tests. -57/91 Test #57: CoordinateIOTests ............................ Passed 1.38 sec +57/91 Test #57: CoordinateIOTests ............................ Passed 0.38 sec test 58 Start 58: TrajectoryAnalysisUnitTests @@ -248241,7 +247679,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesSimpleAngles (12 ms) +58: [ OK ] AngleModuleTest.ComputesSimpleAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesDihedrals 58: Analyzed topology coordinates 58: @@ -248254,7 +247692,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesDihedrals (19 ms) +58: [ OK ] AngleModuleTest.ComputesDihedrals (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPairAngles 58: Analyzed topology coordinates 58: @@ -248267,7 +247705,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (15 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPairAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorPlanePairAngles 58: Analyzed topology coordinates 58: @@ -248280,7 +247718,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (3 ms) +58: [ OK ] AngleModuleTest.ComputesVectorPlanePairAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesPlaneZAxisAngles 58: Analyzed topology coordinates 58: @@ -248293,7 +247731,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (15 ms) +58: [ OK ] AngleModuleTest.ComputesPlaneZAxisAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles 58: Analyzed topology coordinates 58: @@ -248306,7 +247744,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (11 ms) +58: [ OK ] AngleModuleTest.ComputesVectorSphereNormalZAxisAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesVectorTimeZeroAngles 58: Reading frames from gro file 'Test system for different angles', 33 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -248321,7 +247759,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (12 ms) +58: [ OK ] AngleModuleTest.ComputesVectorTimeZeroAngles (1 ms) 58: [ RUN ] AngleModuleTest.ComputesMultipleAngles 58: Analyzed topology coordinates 58: @@ -248334,7 +247772,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.ComputesMultipleAngles (11 ms) +58: [ OK ] AngleModuleTest.ComputesMultipleAngles (1 ms) 58: [ RUN ] AngleModuleTest.HandlesDynamicSelections 58: Analyzed topology coordinates 58: @@ -248347,7 +247785,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesDynamicSelections (11 ms) +58: [ OK ] AngleModuleTest.HandlesDynamicSelections (1 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorAngles 58: Analyzed topology coordinates 58: @@ -248360,7 +247798,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (11 ms) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorAngles (1 ms) 58: [ RUN ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles 58: Analyzed topology coordinates 58: @@ -248373,8 +247811,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (12 ms) -58: [----------] 11 tests from AngleModuleTest (138 ms total) +58: [ OK ] AngleModuleTest.HandlesOneVsMultipleVectorGroupsAngles (1 ms) +58: [----------] 11 tests from AngleModuleTest (14 ms total) 58: 58: [----------] 5 tests from ClustsizeTest 58: [ RUN ] ClustsizeTest.NoMolDefaultCutoff @@ -248385,7 +247823,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 2, cmax: 4, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (14 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolDefaultCutoff (1 ms) 58: [ RUN ] ClustsizeTest.NoMolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Group 0 ( SOL) has 24 elements 58: There is one group in the index @@ -248394,7 +247832,7 @@ 58: Total number of atoms in clusters = 24 58: cmid: 1, cmax: 6, max_size: 6 58: 16% 33% 50% 66% 83%100%cmid: 6, cmax: 18, max_size: 6 -58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (11 ms) +58: 16% 33% 50% 66% 83%100%[ OK ] ClustsizeTest.NoMolShortCutoff (106 ms) 58: [ RUN ] ClustsizeTest.MolDefaultCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -248403,7 +247841,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (12 ms) +58: 50%100%[ OK ] ClustsizeTest.MolDefaultCutoff (4 ms) 58: [ RUN ] ClustsizeTest.MolShortCutoff 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -248412,7 +247850,7 @@ 58: Total number of atoms in clusters = 8 58: cmid: 1, cmax: 6, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (12 ms) +58: 50%100%[ OK ] ClustsizeTest.MolShortCutoff (2 ms) 58: [ RUN ] ClustsizeTest.MolCSize 58: Reading frames from pdb file Reading frame 0 time 0.000 Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) @@ -248421,12 +247859,12 @@ 58: Total number of atoms in clusters = 8 58: cmid: 2, cmax: 4, max_size: 2 58: 50%100%cmid: 2, cmax: 6, max_size: 2 -58: 50%100%[ OK ] ClustsizeTest.MolCSize (12 ms) -58: [----------] 5 tests from ClustsizeTest (64 ms total) +58: 50%100%[ OK ] ClustsizeTest.MolCSize (5 ms) +58: [----------] 5 tests from ClustsizeTest (119 ms total) 58: 58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (2 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.WritesHelp (0 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -248441,7 +247879,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (2 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.RunsWithSubsetTrajectory (1 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset 58: Reading frames from gro file 'Test system', 8 atoms. 58: Reading frame 0 time 0.000 @@ -248454,10 +247892,10 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (2 ms) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.DetectsIncorrectTrajectorySubset (1 ms) 58: [ RUN ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory -58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (9 ms) -58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (17 ms total) +58: [ OK ] TrajectoryAnalysisCommandLineRunnerTest.FailsWithTrajectorySubsetWithoutTrajectory (0 ms) +58: [----------] 4 tests from TrajectoryAnalysisCommandLineRunnerTest (2 ms total) 58: 58: [----------] 4 tests from ConvertTrjModuleTest 58: [ RUN ] ConvertTrjModuleTest.WritesNormalOutput @@ -248465,28 +247903,28 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (20 ms) +58: [ OK ] ConvertTrjModuleTest.WritesNormalOutput (5 ms) 58: [ RUN ] ConvertTrjModuleTest.WritesAtomSubset 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (24 ms) +58: [ OK ] ConvertTrjModuleTest.WritesAtomSubset (6 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomAdding 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (11 ms) +58: [ OK ] ConvertTrjModuleTest.WorksWithAtomAdding (1 ms) 58: [ RUN ] ConvertTrjModuleTest.WorksWithAtomsAndSelection 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/clustsize.tpr, VERSION 2016 (single precision) 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 24 atoms 58: Reading frame 1 time 0.000 Last frame 1 time 0.000 58: Analyzed 2 frames, last time 0.000 -58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (2 ms) -58: [----------] 4 tests from ConvertTrjModuleTest (58 ms total) +58: [ OK ] ConvertTrjModuleTest.WorksWithAtomsAndSelection (1 ms) +58: [----------] 4 tests from ConvertTrjModuleTest (15 ms total) 58: 58: [----------] 6 tests from DistanceModuleTest 58: [ RUN ] DistanceModuleTest.ComputesDistances @@ -248505,7 +247943,7 @@ 58: Number of samples: 5 58: Average distance: 1.43246 nm 58: Standard deviation: 0.96700 nm -58: [ OK ] DistanceModuleTest.ComputesDistances (6 ms) +58: [ OK ] DistanceModuleTest.ComputesDistances (1 ms) 58: [ RUN ] DistanceModuleTest.ComputesMultipleDistances 58: Analyzed topology coordinates 58: @@ -248526,7 +247964,7 @@ 58: Number of samples: 4 58: Average distance: 1.81066 nm 58: Standard deviation: 0.79289 nm -58: [ OK ] DistanceModuleTest.ComputesMultipleDistances (12 ms) +58: [ OK ] DistanceModuleTest.ComputesMultipleDistances (1 ms) 58: [ RUN ] DistanceModuleTest.HandlesDynamicSelections 58: Analyzed topology coordinates 58: @@ -248543,7 +247981,7 @@ 58: Number of samples: 3 58: Average distance: 1.72076 nm 58: Standard deviation: 1.24839 nm -58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (6 ms) +58: [ OK ] DistanceModuleTest.HandlesDynamicSelections (1 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroup 58: Analyzed topology coordinates 58: @@ -248560,7 +247998,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (21 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroup (3 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices 58: Analyzed topology coordinates 58: @@ -248577,7 +248015,7 @@ 58: Number of samples: 2 58: Average distance: 1.00000 nm 58: Standard deviation: 0.00000 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (34 ms) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromGroupWithSuccessiveIndices (3 ms) 58: [ RUN ] DistanceModuleTest.HandlesSelectionFromLargeGroup 58: Analyzed topology coordinates 58: @@ -248594,8 +248032,8 @@ 58: Number of samples: 10 58: Average distance: 1.82913 nm 58: Standard deviation: 0.78478 nm -58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (23 ms) -58: [----------] 6 tests from DistanceModuleTest (107 ms total) +58: [ OK ] DistanceModuleTest.HandlesSelectionFromLargeGroup (3 ms) +58: [----------] 6 tests from DistanceModuleTest (15 ms total) 58: 58: [----------] 2 tests from ExtractClusterModuleTest 58: [ RUN ] ExtractClusterModuleTest.WorksWithAllAtoms @@ -248603,13 +248041,13 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 58: Analyzed 26 frames, last time 0.050 58: There are 8 clusters containing 26 structures, highest framenr is 25 -58: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (12 ms) +58: [ OK ] ExtractClusterModuleTest.WorksWithAllAtoms (1 ms) 58: [ RUN ] ExtractClusterModuleTest.WorksWithAtomSubset 58: Reading frame 0 time 0.000 Reading frame 1 time 0.002 Reading frame 2 time 0.004 Reading frame 3 time 0.006 Reading frame 4 time 0.008 Reading frame 5 time 0.010 Reading frame 6 time 0.012 Reading frame 7 time 0.014 Reading frame 8 time 0.016 Reading frame 9 time 0.018 Reading frame 10 time 0.020 Reading frame 11 time 0.022 Reading frame 12 time 0.024 Reading frame 13 time 0.026 Reading frame 14 time 0.028 Reading frame 15 time 0.030 Reading frame 16 time 0.032 Reading frame 17 time 0.034 Reading frame 18 time 0.036 Reading frame 19 time 0.038 Reading frame 20 time 0.040 58: Analyzed 26 frames, last time 0.050 58: There are 8 clusters containing 26 structures, highest framenr is 25 -58: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (8 ms) -58: [----------] 2 tests from ExtractClusterModuleTest (20 ms total) +58: [ OK ] ExtractClusterModuleTest.WorksWithAtomSubset (2 ms) +58: [----------] 2 tests from ExtractClusterModuleTest (4 ms total) 58: 58: [----------] 2 tests from FreeVolumeModuleTest 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolume @@ -248675,7 +248113,7 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1256 +/- 0.0000 nm^3 58: Fractional free volume 0.194 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (274 ms) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolume (48 ms) 58: [ RUN ] FreeVolumeModuleTest.ComputesFreeVolumeSelection 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/freevolume.tpr, VERSION 4.5.5 (single precision) @@ -248729,8 +248167,8 @@ 58: Molecular volume Vm assuming homogeneity: 0.2027 +/- 0.0000 nm^3 58: Molecular van der Waals volume assuming homogeneity: 0.1247 +/- 0.0000 nm^3 58: Fractional free volume 0.200 +/- 0.000 -58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (272 ms) -58: [----------] 2 tests from FreeVolumeModuleTest (547 ms total) +58: [ OK ] FreeVolumeModuleTest.ComputesFreeVolumeSelection (48 ms) +58: [----------] 2 tests from FreeVolumeModuleTest (96 ms total) 58: 58: [----------] 11 tests from MsdModuleTest 58: [ RUN ] MsdModuleTest.threeDimensionalDiffusion @@ -248746,7 +248184,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.threeDimensionalDiffusion (16 ms) +58: [ OK ] MsdModuleTest.threeDimensionalDiffusion (1 ms) 58: [ RUN ] MsdModuleTest.twoDimensionalDiffusion 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -248760,7 +248198,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.twoDimensionalDiffusion (8 ms) +58: [ OK ] MsdModuleTest.twoDimensionalDiffusion (1 ms) 58: [ RUN ] MsdModuleTest.oneDimensionalDiffusion 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -248774,7 +248212,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.oneDimensionalDiffusion (8 ms) +58: [ OK ] MsdModuleTest.oneDimensionalDiffusion (1 ms) 58: [ RUN ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau 58: Reading frame 0 time 0.000 Reading frame 1 time 1.000 Reading frame 2 time 2.000 Reading frame 3 time 3.000 Reading frame 4 time 4.000 Reading frame 5 time 5.000 Reading frame 6 time 6.000 Reading frame 7 time 7.000 Reading frame 8 time 8.000 Reading frame 9 time 9.000 Last frame 9 time 9.000 58: Analyzed 10 frames, last time 9.000 @@ -248788,7 +248226,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (19 ms) +58: [ OK ] MsdModuleTest.oneDimensionalDiffusionWithMaxTau (1 ms) 58: [ RUN ] MsdModuleTest.roundingFail 58: Reading frame 0 time 0.000 Reading frame 1 time 0.001 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -248800,7 +248238,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] MsdModuleTest.roundingFail (3 ms) +58: [ OK ] MsdModuleTest.roundingFail (0 ms) 58: [ RUN ] MsdModuleTest.multipleGroupsWork 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_multipleGroupsWork.mdp]: @@ -248840,7 +248278,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -84088003 +58: Setting the LD random seed to -201465858 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248867,7 +248305,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.multipleGroupsWork (111 ms) +58: [ OK ] MsdModuleTest.multipleGroupsWork (18 ms) 58: [ DISABLED ] MsdModuleTest.DISABLED_trestartLessThanDt 58: [ RUN ] MsdModuleTest.trestartGreaterThanDt 58: @@ -248906,7 +248344,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_trestartGreaterThanDt.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to 2120151014 +58: Setting the LD random seed to -953291075 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248933,7 +248371,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.trestartGreaterThanDt (123 ms) +58: [ OK ] MsdModuleTest.trestartGreaterThanDt (15 ms) 58: [ RUN ] MsdModuleTest.molTest 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.mdp]: @@ -248971,7 +248409,7 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_molTest.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 2.000 Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to 255849914 +58: Setting the LD random seed to -537012739 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -248998,7 +248436,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.molTest (99 ms) +58: [ OK ] MsdModuleTest.molTest (16 ms) 58: [ RUN ] MsdModuleTest.beginFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_beginFit.mdp]: @@ -249038,7 +248476,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to 2141052860 +58: Setting the LD random seed to -794625 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -249065,7 +248503,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.beginFit (88 ms) +58: [ OK ] MsdModuleTest.beginFit (14 ms) 58: [ RUN ] MsdModuleTest.endFit 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_endFit.mdp]: @@ -249105,7 +248543,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -343933957 +58: Setting the LD random seed to -1220546698 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -249132,7 +248570,7 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.endFit (116 ms) +58: [ OK ] MsdModuleTest.endFit (15 ms) 58: [ RUN ] MsdModuleTest.notEnoughPointsForFitErrorEstimate 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/MsdModuleTest_notEnoughPointsForFitErrorEstimate.mdp]: @@ -249175,7 +248613,7 @@ 58: WARNING: -dt and -trestart are equal. Statistics for each tau data point will not be independent. 58: Reading frame 2 time 4.000 Reading frame 3 time 6.000 Reading frame 4 time 8.000 Reading frame 5 time 10.000 Reading frame 6 time 12.000 Reading frame 7 time 14.000 Reading frame 8 time 16.000 Reading frame 9 time 18.000 Reading frame 10 time 20.000 Reading frame 11 time 22.000 Reading frame 12 time 24.000 Reading frame 13 time 26.000 Reading frame 14 time 28.000 Reading frame 15 time 30.000 Reading frame 16 time 32.000 Reading frame 17 time 34.000 Reading frame 18 time 36.000 Reading frame 19 time 38.000 Reading frame 20 time 40.000 Last frame 20 time 40.000 58: Analyzed 21 frames, last time 40.000 -58: Setting the LD random seed to -75794593 +58: Setting the LD random seed to -290217986 58: 58: Generated 2145 of the 2145 non-bonded parameter combinations 58: @@ -249202,8 +248640,8 @@ 58: Note that mdrun will redetermine rlist based on the actual pair-list setup 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (87 ms) -58: [----------] 11 tests from MsdModuleTest (683 ms total) +58: [ OK ] MsdModuleTest.notEnoughPointsForFitErrorEstimate (15 ms) +58: [----------] 11 tests from MsdModuleTest (103 ms total) 58: 58: [----------] 9 tests from PairDistanceModuleTest 58: [ RUN ] PairDistanceModuleTest.ComputesAllDistances @@ -249218,7 +248656,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesAllDistances (12 ms) +58: [ OK ] PairDistanceModuleTest.ComputesAllDistances (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff 58: Analyzed topology coordinates 58: @@ -249231,7 +248669,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (8 ms) +58: [ OK ] PairDistanceModuleTest.ComputesAllDistancesWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -249244,7 +248682,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (8 ms) +58: [ OK ] PairDistanceModuleTest.ComputesMinDistanceWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesMaxDistance 58: Analyzed topology coordinates 58: @@ -249257,7 +248695,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (8 ms) +58: [ OK ] PairDistanceModuleTest.ComputesMaxDistance (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -249270,7 +248708,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (8 ms) +58: [ OK ] PairDistanceModuleTest.ComputesMaxDistanceWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -249283,7 +248721,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (3 ms) +58: [ OK ] PairDistanceModuleTest.ComputesGroupedMinDistanceWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff 58: Analyzed topology coordinates 58: @@ -249296,7 +248734,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (16 ms) +58: [ OK ] PairDistanceModuleTest.ComputesGroupedMaxDistanceWithCutoff (1 ms) 58: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten 58: Analyzed topology coordinates 58: @@ -249309,7 +248747,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (12 ms) +58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwritten (1 ms) 58: [ RUN ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup 58: Analyzed topology coordinates 58: @@ -249322,8 +248760,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (4 ms) -58: [----------] 9 tests from PairDistanceModuleTest (83 ms total) +58: [ OK ] PairDistanceModuleTest.CoordinateSelectionIsNotOverwrittenWithExplicitGroup (1 ms) +58: [----------] 9 tests from PairDistanceModuleTest (11 ms total) 58: 58: [----------] 5 tests from RdfModuleTest 58: [ RUN ] RdfModuleTest.BasicTest @@ -249338,12 +248776,12 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.BasicTest (47 ms) +58: [ OK ] RdfModuleTest.BasicTest (11 ms) 58: [ RUN ] RdfModuleTest.SelectionsSolelyFromIndexFileWork 58: Reading frames from gro file '216H2O,WATJP01,SPC216,SPC-MODEL,300K,BOX(M)=1.86206NM,WFVG,MAR. 1984', 648 atoms. 58: Reading frame 0 time 0.000 Last frame 0 time 0.000 58: Analyzed 1 frames, last time 0.000 -58: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (44 ms) +58: [ OK ] RdfModuleTest.SelectionsSolelyFromIndexFileWork (10 ms) 58: [ RUN ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork 58: Analyzed topology coordinates 58: @@ -249356,7 +248794,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (55 ms) +58: [ OK ] RdfModuleTest.SelectionsFromBothTopologyFileAndIndexFileWork (11 ms) 58: [ RUN ] RdfModuleTest.CalculatesSurf 58: Analyzed topology coordinates 58: @@ -249369,7 +248807,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.CalculatesSurf (32 ms) +58: [ OK ] RdfModuleTest.CalculatesSurf (6 ms) 58: [ RUN ] RdfModuleTest.CalculatesXY 58: Analyzed topology coordinates 58: @@ -249382,8 +248820,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] RdfModuleTest.CalculatesXY (78 ms) -58: [----------] 5 tests from RdfModuleTest (260 ms total) +58: [ OK ] RdfModuleTest.CalculatesXY (14 ms) +58: [----------] 5 tests from RdfModuleTest (55 ms total) 58: 58: [----------] 5 tests from SasaModuleTest 58: [ RUN ] SasaModuleTest.BasicTest @@ -249428,7 +248866,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.BasicTest (47 ms) +58: [ OK ] SasaModuleTest.BasicTest (7 ms) 58: [ RUN ] SasaModuleTest.HandlesSelectedResidues 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -249471,7 +248909,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesSelectedResidues (25 ms) +58: [ OK ] SasaModuleTest.HandlesSelectedResidues (4 ms) 58: [ RUN ] SasaModuleTest.WritesConnollySurfaceWithSolute 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -249514,7 +248952,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (24 ms) +58: [ OK ] SasaModuleTest.WritesConnollySurfaceWithSolute (2 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicOutputGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -249557,7 +248995,7 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (26 ms) +58: [ OK ] SasaModuleTest.HandlesDynamicOutputGroup (5 ms) 58: [ RUN ] SasaModuleTest.HandlesDynamicCalculationGroup 58: 58: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ @@ -249600,8 +249038,8 @@ 58: -------- -------- --- Thank You --- -------- -------- 58: 58: Analyzed topology coordinates -58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (35 ms) -58: [----------] 5 tests from SasaModuleTest (173 ms total) +58: [ OK ] SasaModuleTest.HandlesDynamicCalculationGroup (4 ms) +58: [----------] 5 tests from SasaModuleTest (24 ms total) 58: 58: [----------] 8 tests from SelectModuleTest 58: [ RUN ] SelectModuleTest.BasicTest @@ -249618,7 +249056,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.BasicTest (19 ms) +58: [ OK ] SelectModuleTest.BasicTest (3 ms) 58: [ RUN ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249633,7 +249071,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (12 ms) +58: [ OK ] SelectModuleTest.HandlesPDBOutputWithNonPDBInput (1 ms) 58: [ RUN ] SelectModuleTest.HandlesPDBOutputWithPDBInput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249648,7 +249086,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (18 ms) +58: [ OK ] SelectModuleTest.HandlesPDBOutputWithPDBInput (1 ms) 58: [ RUN ] SelectModuleTest.HandlesMaxPDBOutput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249663,7 +249101,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (17 ms) +58: [ OK ] SelectModuleTest.HandlesMaxPDBOutput (1 ms) 58: [ RUN ] SelectModuleTest.HandlesSelectedPDBOutput 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249678,7 +249116,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (25 ms) +58: [ OK ] SelectModuleTest.HandlesSelectedPDBOutput (1 ms) 58: [ RUN ] SelectModuleTest.NormalizesSizes 58: Analyzed topology coordinates 58: @@ -249691,7 +249129,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.NormalizesSizes (19 ms) +58: [ OK ] SelectModuleTest.NormalizesSizes (1 ms) 58: [ RUN ] SelectModuleTest.WritesResidueNumbers 58: Analyzed topology coordinates 58: @@ -249704,7 +249142,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.WritesResidueNumbers (12 ms) +58: [ OK ] SelectModuleTest.WritesResidueNumbers (1 ms) 58: [ RUN ] SelectModuleTest.WritesResidueIndices 58: Analyzed topology coordinates 58: @@ -249717,20 +249155,20 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] SelectModuleTest.WritesResidueIndices (12 ms) -58: [----------] 8 tests from SelectModuleTest (137 ms total) +58: [ OK ] SelectModuleTest.WritesResidueIndices (1 ms) +58: [----------] 8 tests from SelectModuleTest (14 ms total) 58: 58: [----------] 10 tests from SurfaceAreaTest 58: [ RUN ] SurfaceAreaTest.ComputesSinglePoint 58: [ OK ] SurfaceAreaTest.ComputesSinglePoint (0 ms) 58: [ RUN ] SurfaceAreaTest.ComputesTwoPoints -58: [ OK ] SurfaceAreaTest.ComputesTwoPoints (1 ms) +58: [ OK ] SurfaceAreaTest.ComputesTwoPoints (0 ms) 58: [ RUN ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius 58: [ OK ] SurfaceAreaTest.ComputesTwoPointsOfUnequalRadius (0 ms) 58: [ RUN ] SurfaceAreaTest.SurfacePoints12 58: [ OK ] SurfaceAreaTest.SurfacePoints12 (0 ms) 58: [ RUN ] SurfaceAreaTest.SurfacePoints32 -58: [ OK ] SurfaceAreaTest.SurfacePoints32 (12 ms) +58: [ OK ] SurfaceAreaTest.SurfacePoints32 (0 ms) 58: [ RUN ] SurfaceAreaTest.SurfacePoints42 58: [ OK ] SurfaceAreaTest.SurfacePoints42 (0 ms) 58: [ RUN ] SurfaceAreaTest.SurfacePoints122 @@ -249738,10 +249176,10 @@ 58: [ RUN ] SurfaceAreaTest.Computes100Points 58: [ OK ] SurfaceAreaTest.Computes100Points (0 ms) 58: [ RUN ] SurfaceAreaTest.Computes100PointsWithRectangularPBC -58: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (15 ms) +58: [ OK ] SurfaceAreaTest.Computes100PointsWithRectangularPBC (2 ms) 58: [ RUN ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC -58: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (12 ms) -58: [----------] 10 tests from SurfaceAreaTest (45 ms total) +58: [ OK ] SurfaceAreaTest.Computes100PointsWithTriclinicPBC (3 ms) +58: [----------] 10 tests from SurfaceAreaTest (9 ms total) 58: 58: [----------] 4 tests from TopologyInformation 58: [ RUN ] TopologyInformation.CantWorkWithoutReadingAFile @@ -249757,7 +249195,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TopologyInformation.WorksWithGroFile (15 ms) +58: [ OK ] TopologyInformation.WorksWithGroFile (1 ms) 58: [ RUN ] TopologyInformation.WorksWithPdbFile 58: 58: WARNING: Masses and atomic (Van der Waals) radii will be guessed @@ -249769,7 +249207,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TopologyInformation.WorksWithPdbFile (14 ms) +58: [ OK ] TopologyInformation.WorksWithPdbFile (1 ms) 58: [ RUN ] TopologyInformation.WorksWithTprFromPdbFile 58: 58: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.mdp]: @@ -249803,7 +249241,7 @@ 58: There were 4 NOTEs 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/trajectoryanalysis/tests/Testing/Temporary/TopologyInformation_WorksWithTprFromPdbFile_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -58: Setting the LD random seed to -1361183009 +58: Setting the LD random seed to -537198921 58: 58: Generated 330891 of the 330891 non-bonded parameter combinations 58: @@ -249815,8 +249253,8 @@ 58: Analysing Protein... 58: 58: This run will generate roughly 0 Mb of data -58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (2507 ms) -58: [----------] 4 tests from TopologyInformation (2538 ms total) +58: [ OK ] TopologyInformation.WorksWithTprFromPdbFile (237 ms) +58: [----------] 4 tests from TopologyInformation (241 ms total) 58: 58: [----------] 4 tests from TrajectoryModuleTest 58: [ RUN ] TrajectoryModuleTest.BasicTest @@ -249833,7 +249271,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.BasicTest (16 ms) +58: [ OK ] TrajectoryModuleTest.BasicTest (1 ms) 58: [ RUN ] TrajectoryModuleTest.PlotsXOnly 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249848,7 +249286,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.PlotsXOnly (16 ms) +58: [ OK ] TrajectoryModuleTest.PlotsXOnly (1 ms) 58: [ RUN ] TrajectoryModuleTest.HandlesNoVelocities 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249863,7 +249301,7 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (12 ms) +58: [ OK ] TrajectoryModuleTest.HandlesNoVelocities (1 ms) 58: [ RUN ] TrajectoryModuleTest.HandlesNoForces 58: Reading frames from gro file 'Test system', 15 atoms. 58: Reading frame 0 time 0.000 Reading frame 1 time 0.000 Last frame 1 time 0.000 @@ -249878,8 +249316,8 @@ 58: be removed in a future GROMACS version. Please, consider 58: using another file format for your input. 58: -58: [ OK ] TrajectoryModuleTest.HandlesNoForces (16 ms) -58: [----------] 4 tests from TrajectoryModuleTest (62 ms total) +58: [ OK ] TrajectoryModuleTest.HandlesNoForces (1 ms) +58: [----------] 4 tests from TrajectoryModuleTest (5 ms total) 58: 58: [----------] 5 tests from UnionFinderTest 58: [ RUN ] UnionFinderTest.WorksEmpty @@ -249932,7 +249370,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (55 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/0 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/1 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249965,7 +249403,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (58 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/1 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/2 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -249998,7 +249436,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (45 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/2 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/3 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250031,7 +249469,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (55 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/3 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/4 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250064,7 +249502,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (48 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/4 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/5 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250097,7 +249535,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (66 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/5 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250130,7 +249568,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (54 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/6 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/7 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250163,7 +249601,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (46 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/7 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/8 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250196,7 +249634,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (126 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/8 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250229,7 +249667,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (116 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/9 (29 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/10 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250262,7 +249700,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (115 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/10 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/11 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250295,7 +249733,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (116 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/11 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/12 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250328,7 +249766,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (131 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/12 (70 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/13 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250361,7 +249799,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (134 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/13 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/14 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250394,7 +249832,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (120 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/14 (506 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/15 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250427,7 +249865,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (121 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/15 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250460,7 +249898,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (158 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/16 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/17 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250493,7 +249931,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (152 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/17 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/18 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250526,7 +249964,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (151 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/18 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/19 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250559,7 +249997,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (138 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/19 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/20 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250592,7 +250030,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (161 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/20 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/21 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250625,7 +250063,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (152 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/21 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/22 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250658,7 +250096,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (151 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/22 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/23 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250691,7 +250129,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (152 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/23 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/24 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250722,7 +250160,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (176 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/24 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/25 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250753,7 +250191,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (193 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/25 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/26 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250784,7 +250222,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (186 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/26 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250815,7 +250253,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (172 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/27 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/28 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250846,7 +250284,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (160 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/28 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/29 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250877,7 +250315,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (115 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/29 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/30 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250908,7 +250346,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (126 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/30 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/31 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -250939,7 +250377,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (100 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/31 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/32 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -250972,7 +250410,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/32 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/33 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251005,7 +250443,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/33 (4 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/34 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251038,7 +250476,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/34 (4 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/35 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251071,7 +250509,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/35 (4 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/36 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251104,7 +250542,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (37 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/36 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/37 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251137,7 +250575,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/37 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/38 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251170,7 +250608,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/38 (4 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/39 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251203,7 +250641,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/39 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/40 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -251234,7 +250672,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (48 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/40 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/41 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -251265,7 +250703,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/41 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/42 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -251296,7 +250734,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/42 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/43 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -251327,7 +250765,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/43 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/44 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -251358,7 +250796,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/44 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/45 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -251389,7 +250827,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/45 (87 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/46 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -251420,7 +250858,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (24 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/46 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/47 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -251451,7 +250889,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/47 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/48 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251482,7 +250920,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (17 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/48 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/49 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251513,7 +250951,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/49 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/50 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251544,7 +250982,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (21 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/50 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/51 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251575,7 +251013,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/51 (52 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/52 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251606,7 +251044,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/52 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/53 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251637,7 +251075,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (18 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/53 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/54 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251668,7 +251106,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (20 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/54 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/55 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -251699,7 +251137,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (22 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/55 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/56 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251732,7 +251170,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (52 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/56 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/57 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251765,7 +251203,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (52 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/57 (23 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/58 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251798,7 +251236,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (52 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/58 (202 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/59 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251831,7 +251269,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (47 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/59 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/60 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251864,7 +251302,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (56 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/60 (462 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/61 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251897,7 +251335,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (93 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/61 (201 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251930,7 +251368,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (62 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/62 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/63 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251963,7 +251401,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (54 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/63 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/64 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -251996,7 +251434,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (46 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/64 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/65 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252029,7 +251467,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (55 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/65 (282 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/66 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252062,7 +251500,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (55 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/66 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/67 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252095,7 +251533,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (48 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/67 (266 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/68 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252128,7 +251566,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (61 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/68 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/69 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252161,7 +251599,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (64 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/69 (225 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/70 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252194,7 +251632,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (67 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/70 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/71 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252227,7 +251665,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (52 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/71 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/72 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -252258,7 +251696,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (38 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/72 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/73 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -252289,7 +251727,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/73 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/74 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -252320,7 +251758,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/74 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/75 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -252351,7 +251789,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/75 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/76 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -252382,7 +251820,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (29 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/76 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/77 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -252413,7 +251851,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (29 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/77 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/78 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -252444,7 +251882,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/78 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/79 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -252475,7 +251913,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (29 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/79 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/80 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252508,7 +251946,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (47 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/80 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/81 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252541,7 +251979,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (42 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/81 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/82 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252574,7 +252012,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (45 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/82 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/83 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252607,7 +252045,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (48 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/83 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/84 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252640,7 +252078,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (43 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/84 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/85 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252673,7 +252111,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/85 (112 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/86 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252706,7 +252144,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (48 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/86 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/87 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252739,7 +252177,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (43 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/87 (265 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/88 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252772,7 +252210,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/88 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/89 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252805,7 +252243,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/89 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/90 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252838,7 +252276,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/90 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/91 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252871,7 +252309,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (42 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/91 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/92 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252904,7 +252342,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/92 (68 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/93 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252937,7 +252375,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (51 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/93 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/94 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -252970,7 +252408,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (51 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/94 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/95 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253003,7 +252441,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (41 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/95 (64 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/96 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253036,7 +252474,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/96 (74 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/97 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253069,7 +252507,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (63 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/97 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/98 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253102,7 +252540,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (80 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/98 (131 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/99 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253135,7 +252573,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (75 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/99 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/100 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253168,7 +252606,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (86 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/100 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/101 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253201,7 +252639,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (76 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/101 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/102 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253234,7 +252672,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (77 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/102 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/103 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253267,7 +252705,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (55 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/103 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/104 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253300,7 +252738,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (41 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/104 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/105 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253333,7 +252771,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (51 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/105 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/106 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253366,7 +252804,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (33 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/106 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/107 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253399,7 +252837,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (52 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/107 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/108 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253432,7 +252870,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/108 (81 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/109 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253465,7 +252903,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (97 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/109 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/110 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253498,7 +252936,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (154 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/110 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/111 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253531,7 +252969,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (108 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/111 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/112 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253564,7 +253002,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (69 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/112 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/113 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253597,7 +253035,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (78 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/113 (47 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/114 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253630,7 +253068,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (53 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/114 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/115 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253663,7 +253101,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (46 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/115 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/116 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253696,7 +253134,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/116 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/117 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253729,7 +253167,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (47 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/117 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/118 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253762,7 +253200,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (43 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/118 (95 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/119 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253795,7 +253233,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/119 (65 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/120 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253828,7 +253266,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (113 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/120 (145 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/121 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253861,7 +253299,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (226 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/121 (155 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/122 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253894,7 +253332,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (132 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/122 (127 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/123 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253927,7 +253365,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (111 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/123 (47 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/124 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253960,7 +253398,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (142 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/124 (120 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/125 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -253993,7 +253431,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (120 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/125 (50 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/126 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254026,7 +253464,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (107 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/126 (435 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/127 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254059,7 +253497,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (161 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/127 (53 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/128 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254092,7 +253530,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/128 (114 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/129 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254125,7 +253563,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/129 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/130 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254158,7 +253596,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/130 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/131 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254191,7 +253629,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/131 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/132 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254224,7 +253662,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/132 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/133 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254257,7 +253695,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/133 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/134 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254290,7 +253728,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (28 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/134 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/135 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254323,7 +253761,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/135 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/136 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254356,7 +253794,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/136 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/137 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254389,7 +253827,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/137 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/138 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254422,7 +253860,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (30 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/138 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/139 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254455,7 +253893,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/139 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/140 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254488,7 +253926,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/140 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/141 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254521,7 +253959,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (36 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/141 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/142 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254554,7 +253992,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/142 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/143 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254587,7 +254025,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (75 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/143 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/144 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254620,7 +254058,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (53 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/144 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/145 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254653,7 +254091,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (53 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/145 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/146 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254686,7 +254124,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/146 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/147 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254719,7 +254157,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/147 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/148 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254752,7 +254190,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (35 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/148 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/149 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254785,7 +254223,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (30 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/149 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/150 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254818,7 +254256,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (26 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/150 (74 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/151 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254851,7 +254289,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (27 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/151 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/152 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254884,7 +254322,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (47 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/152 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/153 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254917,7 +254355,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (54 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/153 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/154 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254950,7 +254388,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (40 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/154 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/155 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -254983,7 +254421,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (37 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/155 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/156 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255016,7 +254454,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (71 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/156 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/157 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255049,7 +254487,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (123 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/157 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/158 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255082,7 +254520,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (122 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/158 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNB.Works/159 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255115,8 +254553,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (116 ms) -58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (10546 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNB.Works/159 (19 ms) +58: [----------] 160 tests from MoleculeTests/DsspModuleTestDsspNB (6541 ms total) 58: 58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 @@ -255149,7 +254587,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (213 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/0 (67 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -255180,7 +254618,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (210 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/1 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -255211,7 +254649,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (216 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/2 (37 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -255242,7 +254680,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (221 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/3 (37 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -255273,7 +254711,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (220 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/4 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -255304,7 +254742,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (257 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/5 (39 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -255335,7 +254773,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (269 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/6 (41 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -255366,7 +254804,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (269 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/7 (39 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255397,7 +254835,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (91 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/8 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255428,7 +254866,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (96 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/9 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255459,7 +254897,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (77 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/10 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255490,7 +254928,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (97 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/11 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255521,7 +254959,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (96 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/12 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255552,7 +254990,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (88 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/13 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255583,7 +255021,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (79 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/14 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -255614,7 +255052,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (72 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/15 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255645,7 +255083,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (58 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/16 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255676,7 +255114,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (57 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/17 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255707,7 +255145,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (59 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/18 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255738,7 +255176,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (57 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/19 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255769,7 +255207,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (58 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/20 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255800,7 +255238,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (63 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/21 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255831,7 +255269,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (62 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/22 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -255862,8 +255300,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (49 ms) -58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (3072 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNB.Works/23 (9 ms) +58: [----------] 24 tests from MoleculeTests/DsspModuleTestGromacsNB (537 ms total) 58: 58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 @@ -255898,7 +255336,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (43 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/0 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255931,7 +255369,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (39 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/1 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255964,7 +255402,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (34 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/2 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -255997,7 +255435,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (30 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/3 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256030,7 +255468,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (84 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/4 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256063,7 +255501,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (94 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/5 (16 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256096,7 +255534,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (105 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/6 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256129,7 +255567,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (116 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/7 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256162,7 +255600,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (158 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/8 (28 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256195,7 +255633,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (149 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/9 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256228,7 +255666,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (153 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/10 (18 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256261,7 +255699,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (148 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/11 (19 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -256292,7 +255730,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (210 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/12 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -256323,7 +255761,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (244 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/13 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -256354,7 +255792,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (208 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/14 (24 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 4666 atoms 58: Last frame 0 time 0.000 @@ -256385,7 +255823,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (193 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/15 (35 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256418,7 +255856,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (48 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/16 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256451,7 +255889,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (61 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/17 (6 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256484,7 +255922,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/18 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256517,7 +255955,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (31 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/19 (5 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -256548,7 +255986,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (64 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/20 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -256579,7 +256017,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (61 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/21 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -256610,7 +256048,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (53 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/22 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1216 atoms 58: Last frame 0 time 0.000 @@ -256641,7 +256079,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (64 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/23 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256672,7 +256110,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (62 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/24 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256703,7 +256141,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (49 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/25 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256734,7 +256172,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (58 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/26 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1022 atoms 58: Last frame 0 time 0.000 @@ -256765,7 +256203,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (49 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/27 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256798,7 +256236,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (166 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/28 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256831,7 +256269,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (157 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/29 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256864,7 +256302,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (180 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/30 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256897,7 +256335,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (217 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/31 (25 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256930,7 +256368,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (161 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/32 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256963,7 +256401,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (178 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/33 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -256996,7 +256434,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (168 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/34 (21 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257029,7 +256467,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (175 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/35 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -257060,7 +256498,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (104 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/36 (15 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -257091,7 +256529,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (104 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/37 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -257122,7 +256560,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (107 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/38 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1766 atoms 58: Last frame 0 time 0.000 @@ -257153,7 +256591,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (97 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/39 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257186,7 +256624,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (154 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/40 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257219,7 +256657,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (167 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/41 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257252,7 +256690,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (238 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/42 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257285,7 +256723,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (170 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/43 (20 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257318,7 +256756,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (99 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/44 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257351,7 +256789,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (84 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/45 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257384,7 +256822,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (80 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/46 (14 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257417,7 +256855,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (84 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/47 (22 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257450,7 +256888,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (98 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/48 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257483,7 +256921,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (97 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/49 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257516,7 +256954,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (101 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/50 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257549,7 +256987,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (83 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/51 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257582,7 +257020,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (88 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/52 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257615,7 +257053,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (84 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/53 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257648,7 +257086,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (84 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/54 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257681,7 +257119,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (76 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/55 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257714,7 +257152,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (46 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/56 (206 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257747,7 +257185,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (69 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/57 (8 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257780,7 +257218,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (57 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/58 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257813,7 +257251,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (56 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/59 (7 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257846,7 +257284,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (320 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/60 (46 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257879,7 +257317,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (364 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/61 (612 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257912,7 +257350,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (363 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/62 (46 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257945,7 +257383,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (373 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/63 (45 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -257978,7 +257416,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (96 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/64 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258011,7 +257449,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (84 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/65 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258044,7 +257482,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (78 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/66 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258077,7 +257515,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (90 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/67 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258110,7 +257548,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (105 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/68 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258143,7 +257581,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (114 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/69 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258176,7 +257614,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (105 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/70 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258209,7 +257647,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (128 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/71 (11 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258242,7 +257680,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (153 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/72 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258275,7 +257713,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (88 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/73 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258308,7 +257746,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (100 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/74 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258341,7 +257779,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (83 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/75 (10 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258374,7 +257812,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (158 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/76 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258407,7 +257845,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (145 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/77 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258440,7 +257878,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (158 ms) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/78 (17 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 58: WARNING: all CONECT records are ignored 58: Reading frames from pdb fileWARNING: all CONECT records are ignored @@ -258473,8 +257911,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (131 ms) -58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (9798 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestDsspNoNB.Works/79 (17 ms) +58: [----------] 80 tests from MoleculeTests/DsspModuleTestDsspNoNB (2044 ms total) 58: 58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 @@ -258507,7 +257945,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (244 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/0 (37 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -258538,7 +257976,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (254 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/1 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -258569,7 +258007,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (228 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/2 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 5969 atoms 58: Last frame 0 time 0.000 @@ -258600,7 +258038,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (229 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/3 (38 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258631,7 +258069,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (86 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/4 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258662,7 +258100,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (65 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/5 (13 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258693,7 +258131,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (44 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/6 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 1860 atoms 58: Last frame 0 time 0.000 @@ -258724,7 +258162,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (32 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/7 (12 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258755,7 +258193,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (19 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/8 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258786,7 +258224,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (23 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/9 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258817,7 +258255,7 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (25 ms) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/10 (9 ms) 58: [ RUN ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 58: Reading frames from pdb file Reading frame 0 time 500.000 '', 1422 atoms 58: Last frame 0 time 500.000 @@ -258848,8 +258286,8 @@ 58: Journal of Chemical Information and Modeling 0 (2024) pp. 0 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (24 ms) -58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (1280 ms total) +58: [ OK ] MoleculeTests/DsspModuleTestGromacsNoNB.Works/11 (9 ms) +58: [----------] 12 tests from MoleculeTests/DsspModuleTestGromacsNoNB (242 ms total) 58: 58: [----------] 3 tests from GyrateTests/GyrateModuleTest 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/0 @@ -258857,20 +258295,20 @@ 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (13 ms) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/0 (4 ms) 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/1 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (10 ms) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/1 (3 ms) 58: [ RUN ] GyrateTests/GyrateModuleTest.Works/2 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 -58: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (10 ms) -58: [----------] 3 tests from GyrateTests/GyrateModuleTest (34 ms total) +58: [ OK ] GyrateTests/GyrateModuleTest.Works/2 (3 ms) +58: [----------] 3 tests from GyrateTests/GyrateModuleTest (12 ms total) 58: 58: [----------] 6 tests from HBondTests/HbondModuleTest 58: [ RUN ] HBondTests/HbondModuleTest.Works/0 @@ -258879,21 +258317,21 @@ 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/0 (18 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/0 (6 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/1 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Protein (304 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/1 (19 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/1 (6 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/2 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/2 (138 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/2 (35 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/3 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) @@ -258901,22 +258339,22 @@ 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Protein (304 atoms) and Water (3480 atoms) 58: Merging hbonds with Acceptor and Donor swapped -58: [ OK ] HBondTests/HbondModuleTest.Works/3 (186 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/3 (34 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/4 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/4 (154 ms) +58: [ OK ] HBondTests/HbondModuleTest.Works/4 (34 ms) 58: [ RUN ] HBondTests/HbondModuleTest.Works/5 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading file /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/trpcage.tpr, VERSION 2023-rc1 (single precision) 58: Reading frame 0 time 0.000 Reading frame 1 time 10.000 Last frame 1 time 10.000 58: Analyzed 2 frames, last time 10.000 58: Checking for overlap in atoms between Water (3480 atoms) and Water (3480 atoms) -58: [ OK ] HBondTests/HbondModuleTest.Works/5 (153 ms) -58: [----------] 6 tests from HBondTests/HbondModuleTest (774 ms total) +58: [ OK ] HBondTests/HbondModuleTest.Works/5 (33 ms) +58: [----------] 6 tests from HBondTests/HbondModuleTest (171 ms total) 58: 58: [----------] 4 tests from MoleculeTests/ScatteringModule 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/0 @@ -258941,7 +258379,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (31 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/0 (5 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.DirectMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -258971,7 +258409,7 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (581 ms) +58: [ OK ] MoleculeTests/ScatteringModule.DirectMode/1 (282 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/0 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -258994,7 +258432,7 @@ 58: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques 7 (2013) pp. 1124–1127 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (15 ms) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/0 (5 ms) 58: [ RUN ] MoleculeTests/ScatteringModule.MCMode/1 58: Reading frames from pdb file Reading frame 0 time 0.000 '', 156 atoms 58: Last frame 0 time 0.000 @@ -259024,16 +258462,16 @@ 58: Acta Cryst. A 24 (1968) pp. 321 58: -------- -------- --- Thank You --- -------- -------- 58: -58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (141 ms) -58: [----------] 4 tests from MoleculeTests/ScatteringModule (773 ms total) +58: [ OK ] MoleculeTests/ScatteringModule.MCMode/1 (42 ms) +58: [----------] 4 tests from MoleculeTests/ScatteringModule (337 ms total) 58: 58: [----------] Global test environment tear-down -58: [==========] 385 tests from 24 test suites ran. (31220 ms total) +58: [==========] 385 tests from 24 test suites ran. (10622 ms total) 58: [ PASSED ] 385 tests. 58: 58: YOU HAVE 1 DISABLED TEST 58: -58/91 Test #58: TrajectoryAnalysisUnitTests .................. Passed 32.17 sec +58/91 Test #58: TrajectoryAnalysisUnitTests .................. Passed 10.92 sec test 59 Start 59: EnergyAnalysisUnitTests @@ -259058,8 +258496,8 @@ 59: 59: 59: Wrote 8 lambda values with 101 samples as 808 dH data blocks to /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/tests/Testing/Temporary/DhdlTest_ExtractDhdl_dhdl.xvg -59: [ OK ] DhdlTest.ExtractDhdl (29 ms) -59: [----------] 1 test from DhdlTest (29 ms total) +59: [ OK ] DhdlTest.ExtractDhdl (5 ms) +59: [----------] 1 test from DhdlTest (5 ms total) 59: 59: [----------] 1 test from OriresTest 59: [ RUN ] OriresTest.ExtractOrires @@ -259070,8 +258508,8 @@ 59: End your selection with 0 59: Selecting all 7 orientation restraints 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Reading energy frame 2 time 0.004 Reading energy frame 3 time 0.006 Reading energy frame 4 time 0.008 Reading energy frame 5 time 0.010 Reading energy frame 6 time 0.012 Reading energy frame 7 time 0.014 Reading energy frame 8 time 0.016 Reading energy frame 9 time 0.018 Reading energy frame 10 time 0.020 Last energy frame read 10 time 0.020 -59: [ OK ] OriresTest.ExtractOrires (62 ms) -59: [----------] 1 test from OriresTest (62 ms total) +59: [ OK ] OriresTest.ExtractOrires (6 ms) +59: [----------] 1 test from OriresTest (6 ms total) 59: 59: [----------] 5 tests from EnergyTest 59: [ RUN ] EnergyTest.ExtractEnergy @@ -259102,7 +258540,7 @@ 59: Potential -34142.2 39 228.993 -62.8906 (kJ/mol) 59: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 59: Total Energy -28009.8 39 258.637 -63.1577 (kJ/mol) -59: [ OK ] EnergyTest.ExtractEnergy (15 ms) +59: [ OK ] EnergyTest.ExtractEnergy (1 ms) 59: [ RUN ] EnergyTest.ExtractEnergyByNumber 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: @@ -259131,7 +258569,7 @@ 59: Coul. recip. 302.771 2.8 17.5152 12.5403 (kJ/mol) 59: Kinetic En. 6132.38 0.42 119.428 -0.266996 (kJ/mol) 59: Pres. DC -268.49 3 8.52175 13.2804 (bar) -59: [ OK ] EnergyTest.ExtractEnergyByNumber (15 ms) +59: [ OK ] EnergyTest.ExtractEnergyByNumber (1 ms) 59: [ RUN ] EnergyTest.ExtractEnergyMixed 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: @@ -259161,7 +258599,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: Box-Z 2.92457 0.0054 0.0151558 0.0234974 (nm) 59: Volume 25.0162 0.14 0.386769 0.598615 (nm^3) -59: [ OK ] EnergyTest.ExtractEnergyMixed (15 ms) +59: [ OK ] EnergyTest.ExtractEnergyMixed (1 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInName 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -259188,7 +258626,7 @@ 59: Energy Average Err.Est. RMSD Tot-Drift 59: ------------------------------------------------------------------------------- 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -59: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (1 ms) +59: [ OK ] EnergyTest.ExtractEnergyWithNumberInName (0 ms) 59: [ RUN ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener_numberInName.edr as single precision energy file 59: @@ -259216,8 +258654,8 @@ 59: ------------------------------------------------------------------------------- 59: LJ (SR) -14.1095 -- 0.384124 0.932214 (kJ/mol) 59: 1/Viscosity 57767.2 -- 10666.2 -25998 (m s/kg) -59: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (1 ms) -59: [----------] 5 tests from EnergyTest (50 ms total) +59: [ OK ] EnergyTest.ExtractEnergyWithNumberInNameAndAlsoByNumber (0 ms) +59: [----------] 5 tests from EnergyTest (6 ms total) 59: 59: [----------] 2 tests from ViscosityTest 59: [ RUN ] ViscosityTest.EinsteinViscosity @@ -259243,7 +258681,7 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosity (399 ms) +59: [ OK ] ViscosityTest.EinsteinViscosity (215 ms) 59: [ RUN ] ViscosityTest.EinsteinViscosityIntegral 59: Opened /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/tests/ener.edr as single precision energy file 59: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.200 Reading energy frame 2 time 0.400 Reading energy frame 3 time 0.600 Reading energy frame 4 time 0.800 Reading energy frame 5 time 1.000 Reading energy frame 6 time 1.200 Reading energy frame 7 time 1.400 Reading energy frame 8 time 1.600 Reading energy frame 9 time 1.800 Reading energy frame 10 time 2.000 Reading energy frame 11 time 2.200 Reading energy frame 12 time 2.400 Reading energy frame 13 time 2.600 Reading energy frame 14 time 2.800 Reading energy frame 15 time 3.000 Reading energy frame 16 time 3.200 Reading energy frame 17 time 3.400 Reading energy frame 18 time 3.600 Reading energy frame 19 time 3.800 Reading energy frame 20 time 4.000 Reading energy frame 30 time 6.000 Reading energy frame 40 time 8.000 Reading energy frame 50 time 10.000 Last energy frame read 50 time 10.000 @@ -259267,13 +258705,13 @@ 59: Pressure 5.34371 4.1 605.307 -4.88771 (bar) 59: 59: Computing shear viscosity using the Einstein relation with 14 start points separated by 0.2 ps -59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (355 ms) -59: [----------] 2 tests from ViscosityTest (754 ms total) +59: [ OK ] ViscosityTest.EinsteinViscosityIntegral (137 ms) +59: [----------] 2 tests from ViscosityTest (353 ms total) 59: 59: [----------] Global test environment tear-down -59: [==========] 11 tests from 5 test suites ran. (897 ms total) +59: [==========] 11 tests from 5 test suites ran. (372 ms total) 59: [ PASSED ] 11 tests. -59/91 Test #59: EnergyAnalysisUnitTests ...................... Passed 1.87 sec +59/91 Test #59: EnergyAnalysisUnitTests ...................... Passed 0.66 sec test 60 Start 60: ToolUnitTests @@ -259313,7 +258751,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to -122737189 +60: Setting the LD random seed to 1130232765 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -259341,7 +258779,7 @@ 60: comm-mode = Linear 60: nstcomm = 100 60: bd-fric = 0 -60: ld-seed = -122737189 +60: ld-seed = 1130232765 60: emtol = 10 60: emstep = 0.01 60: niter = 20 @@ -262242,12 +261680,12 @@ 60: Compressed X: 156 (total 156 atoms) 60: Or. Res. Fit: 156 (total 156 atoms) 60: QMMM : 156 (total 156 atoms) -60: [ OK ] DumpTest.WorksWithTpr (38 ms) +60: [ OK ] DumpTest.WorksWithTpr (96 ms) 60: [ RUN ] DumpTest.WorksWithTprAndMdpWriting 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/DumpTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: [ OK ] DumpTest.WorksWithTprAndMdpWriting (14 ms) -60: [----------] 2 tests from DumpTest (52 ms total) +60: [ OK ] DumpTest.WorksWithTprAndMdpWriting (0 ms) +60: [----------] 2 tests from DumpTest (96 ms total) 60: 60: [----------] 3 tests from HelpwritingTest 60: [ RUN ] HelpwritingTest.ConvertTprWritesHelp @@ -262256,7 +261694,7 @@ 60: [ OK ] HelpwritingTest.DumpWritesHelp (0 ms) 60: [ RUN ] HelpwritingTest.ReportMethodsWritesHelp 60: [ OK ] HelpwritingTest.ReportMethodsWritesHelp (0 ms) -60: [----------] 3 tests from HelpwritingTest (1 ms total) +60: [----------] 3 tests from HelpwritingTest (0 ms total) 60: 60: [----------] 7 tests from GmxMakeNdx 60: [ RUN ] GmxMakeNdx.WritesDefaultProteinIndexGroups @@ -262286,7 +261724,7 @@ 60: 'ri': residue index 60: 60: > -60: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (20 ms) +60: [ OK ] GmxMakeNdx.WritesDefaultProteinIndexGroups (387 ms) 60: [ RUN ] GmxMakeNdx.HandlesNoStructureInput 60: Going to read 1 old index file(s) 60: Deducing 22 atoms in the system from indices in the index file @@ -262320,7 +261758,7 @@ 60: Merged two groups with OR: 22 10 -> 22 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesNoStructureInput (1 ms) +60: [ OK ] GmxMakeNdx.HandlesNoStructureInput (0 ms) 60: [ RUN ] GmxMakeNdx.HandlesNotProtein 60: Going to read 1 old index file(s) 60: Deducing 6 atoms in the system from indices in the index file @@ -262370,7 +261808,7 @@ 60: Group is empty 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (13 ms) +60: [ OK ] GmxMakeNdx.HandlesEmptyIndexResult (0 ms) 60: [ RUN ] GmxMakeNdx.HandlesEmptyIndexFile 60: Going to read 1 old index file(s) 60: Deducing 6 atoms in the system from indices in the index file @@ -262388,7 +261826,7 @@ 60: Removed group 0 'System' 60: 60: > -60: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (1 ms) +60: [ OK ] GmxMakeNdx.HandlesEmptyIndexFile (0 ms) 60: [ RUN ] GmxMakeNdx.Splitres 60: 60: Reading structure file @@ -262411,7 +261849,7 @@ 60: Splitting group 1 'Water' into residues 60: 60: > -60: [ OK ] GmxMakeNdx.Splitres (11 ms) +60: [ OK ] GmxMakeNdx.Splitres (0 ms) 60: [ RUN ] GmxMakeNdx.Splitat 60: 60: Reading structure file @@ -262434,8 +261872,8 @@ 60: Splitting group 1 'Water' into atoms 60: 60: > -60: [ OK ] GmxMakeNdx.Splitat (14 ms) -60: [----------] 7 tests from GmxMakeNdx (78 ms total) +60: [ OK ] GmxMakeNdx.Splitat (0 ms) +60: [----------] 7 tests from GmxMakeNdx (391 ms total) 60: 60: [----------] 4 tests from ReportMethodsTest 60: @@ -262468,7 +261906,7 @@ 60: 60: 60: There were 4 NOTEs -60: Setting the LD random seed to -1074053633 +60: Setting the LD random seed to -33554515 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262486,7 +261924,7 @@ 60: [ OK ] ReportMethodsTest.WritesCorrectHeadersUnformatted (0 ms) 60: [ RUN ] ReportMethodsTest.WritesCorrectInformation 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: [ OK ] ReportMethodsTest.WritesCorrectInformation (9 ms) +60: [ OK ] ReportMethodsTest.WritesCorrectInformation (0 ms) 60: [ RUN ] ReportMethodsTest.ToolEndToEndTest 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ReportMethodsTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: section: Methods @@ -262500,7 +261938,7 @@ 60: with a cut-off of 1 nm. 60: A single cut-off of 1.1 nm was used for Van der Waals interactions. 60: [ OK ] ReportMethodsTest.ToolEndToEndTest (0 ms) -60: [----------] 4 tests from ReportMethodsTest (10 ms total) +60: [----------] 4 tests from ReportMethodsTest (0 ms total) 60: 60: [----------] 4 tests from ConvertTprTest 60: [ RUN ] ConvertTprTest.ExtendRuntimeExtensionTest @@ -262539,7 +261977,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_ExtendRuntimeExtensionTest_extended_again.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: Setting the LD random seed to 532675068 +60: Setting the LD random seed to -1077073926 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262587,7 +262025,7 @@ 60: Run end step 200000 60: Run end time 200 ps 60: -60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (2107 ms) +60: [ OK ] ConvertTprTest.ExtendRuntimeExtensionTest (290 ms) 60: [ RUN ] ConvertTprTest.UntilRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.mdp]: @@ -262622,7 +262060,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_UntilRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: Setting the LD random seed to -1980764708 +60: Setting the LD random seed to -711098369 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262652,7 +262090,7 @@ 60: Run end step 100000 60: Run end time 100 ps 60: -60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (2041 ms) +60: [ OK ] ConvertTprTest.UntilRuntimeExtensionTest (219 ms) 60: [ RUN ] ConvertTprTest.nstepRuntimeExtensionTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.mdp]: @@ -262688,7 +262126,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Setting nsteps to 102 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_nstepRuntimeExtensionTest_extended.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: Setting the LD random seed to -110366929 +60: Setting the LD random seed to 2078801415 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262717,7 +262155,7 @@ 60: Run end step 102 60: Run end time 0.102 ps 60: -60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (856 ms) +60: [ OK ] ConvertTprTest.nstepRuntimeExtensionTest (216 ms) 60: [ RUN ] ConvertTprTest.generateVelocitiesTest 60: 60: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.mdp]: @@ -262752,7 +262190,7 @@ 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_lysozyme.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 60: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/tools/tests/Testing/Temporary/ConvertTprTest_generateVelocitiesTest_new_velocities.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -60: Setting the LD random seed to -38289715 +60: Setting the LD random seed to -9961794 60: 60: Generated 330891 of the 330891 non-bonded parameter combinations 60: @@ -262764,8 +262202,8 @@ 60: Analysing Protein... 60: 60: This run will generate roughly 0 Mb of data -60: [ OK ] ConvertTprTest.generateVelocitiesTest (1440 ms) -60: [----------] 4 tests from ConvertTprTest (6446 ms total) +60: [ OK ] ConvertTprTest.generateVelocitiesTest (216 ms) +60: [----------] 4 tests from ConvertTprTest (943 ms total) 60: 60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_trr @@ -262812,7 +262250,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (17 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_xtc (0 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_gro 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262846,7 +262284,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (1 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_pdb (0 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262860,7 +262298,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (14 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithIndexGroupSubset/file_spc2_traj_g96 (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262874,7 +262312,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (0 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_trr (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262890,7 +262328,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (9 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_tng (1 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262904,7 +262342,7 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (1 ms) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_xtc (0 ms) 60: [ RUN ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_gro 60: Will write trr: Trajectory in portable xdr format 60: Group 0 ( System) has 6 elements @@ -262952,8 +262390,8 @@ 60: Note that major changes are planned in future for trjconv, to improve usability and utility. 60: Select group for output 60: Selected 2: 'SecondWaterMolecule' -60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (7 ms) -60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (58 ms total) +60: [ OK ] Works/TrjconvWithDifferentInputFormats.WithoutTopologyFile/file_spc2_traj_g96 (0 ms) +60: [----------] 12 tests from Works/TrjconvWithDifferentInputFormats (11 ms total) 60: 60: [----------] 30 tests from Works/TrjconvDumpTest 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_trr_dump_time__1_00 @@ -263032,7 +262470,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (11 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_tng_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 @@ -263091,7 +262529,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -263102,7 +262540,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (16 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_0_30 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -263113,7 +262551,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (1 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_1_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_xtc_dump_time_999999_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -263152,7 +262590,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_00 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -263167,7 +262605,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (5 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_0_30 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -263182,7 +262620,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (1 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_1_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_gro_dump_time_999999_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from gro file 'Generated by trjconv t= 0.00000 step= 0', 6 atoms. @@ -263223,7 +262661,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (5 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -263237,7 +262675,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (1 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_0_30 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_pdb_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frames from pdb file Reading frame 0 time 0.000 Reading frames from pdb file Reading frame 0 time 0.000 @@ -263275,7 +262713,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (5 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time__1_00 (0 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 @@ -263296,7 +262734,7 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (0 ms) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_0_30 (1 ms) 60: [ RUN ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_1_00 60: Will write trr: Trajectory in portable xdr format 60: Reading frame 0 time 0.000 Reading frame 0 time 0.000 Reading frame 1 time 1.000 Last frame 1 time 1.000 @@ -263318,13 +262756,13 @@ 60: 60: 60: Note that major changes are planned in future for trjconv, to improve usability and utility. -60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (5 ms) -60: [----------] 30 tests from Works/TrjconvDumpTest (70 ms total) +60: [ OK ] Works/TrjconvDumpTest.DumpsFrame/file_spc2_traj_g96_dump_time_999999_00 (1 ms) +60: [----------] 30 tests from Works/TrjconvDumpTest (23 ms total) 60: 60: [----------] Global test environment tear-down -60: [==========] 62 tests from 7 test suites ran. (10384 ms total) +60: [==========] 62 tests from 7 test suites ran. (1972 ms total) 60: [ PASSED ] 62 tests. -60/91 Test #60: ToolUnitTests ................................ Passed 11.06 sec +60/91 Test #60: ToolUnitTests ................................ Passed 2.26 sec test 61 Start 61: FileIOTests @@ -263351,10 +262789,10 @@ 61: 61: [----------] 2 tests from FileMD5Test 61: [ RUN ] FileMD5Test.CanComputeMD5 -61: [ OK ] FileMD5Test.CanComputeMD5 (11 ms) +61: [ OK ] FileMD5Test.CanComputeMD5 (1 ms) 61: [ RUN ] FileMD5Test.ReturnsErrorIfFileModeIsWrong 61: [ OK ] FileMD5Test.ReturnsErrorIfFileModeIsWrong (0 ms) -61: [----------] 2 tests from FileMD5Test (12 ms total) +61: [----------] 2 tests from FileMD5Test (1 ms total) 61: 61: [----------] 4 tests from FileTypeTest 61: [ RUN ] FileTypeTest.CorrectValueForEmptyString @@ -263384,8 +262822,8 @@ 61: [ RUN ] MrcDensityMap.ReadsCoordinateTransformationFromFile 61: [ OK ] MrcDensityMap.ReadsCoordinateTransformationFromFile (0 ms) 61: [ RUN ] MrcDensityMap.ReadsDensityDataFromFile -61: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (13 ms) -61: [----------] 4 tests from MrcDensityMap (14 ms total) +61: [ OK ] MrcDensityMap.ReadsDensityDataFromFile (0 ms) +61: [----------] 4 tests from MrcDensityMap (1 ms total) 61: 61: [----------] 8 tests from MrcDensityMapHeaderTest 61: [ RUN ] MrcDensityMapHeaderTest.DataSizeIsZeroForDefaultHeader @@ -263470,8 +262908,8 @@ 61: 61: [----------] 1 test from FileIOXdrSerializerTest 61: [ RUN ] FileIOXdrSerializerTest.SizeIsCorrect -61: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (0 ms) -61: [----------] 1 test from FileIOXdrSerializerTest (0 ms total) +61: [ OK ] FileIOXdrSerializerTest.SizeIsCorrect (1 ms) +61: [----------] 1 test from FileIOXdrSerializerTest (1 ms total) 61: 61: [----------] 1 test from TngTest 61: [ RUN ] TngTest.CloseBeforeOpenIsNotFatal @@ -263487,18 +262925,18 @@ 61: [ OK ] XvgioTest.readXvgIgnoreCommentLineWorks (0 ms) 61: [ RUN ] XvgioTest.readXvgDeprecatedWorks 61: [ OK ] XvgioTest.readXvgDeprecatedWorks (0 ms) -61: [----------] 4 tests from XvgioTest (0 ms total) +61: [----------] 4 tests from XvgioTest (1 ms total) 61: 61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/0 (0 ms) 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 -61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (16 ms) +61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/1 (1 ms) 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 -61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (1 ms) +61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/2 (0 ms) 61: [ RUN ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 -61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (0 ms) -61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (19 ms total) +61: [ OK ] WithDifferentFormats/StructureIORoundtripTest.ReadWriteTpsConf/3 (1 ms) +61: [----------] 4 tests from WithDifferentFormats/StructureIORoundtripTest (2 ms total) 61: 61: [----------] 360 tests from FileTypeMatch/FileTypeTest 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForNullptr/0 @@ -263878,7 +263316,7 @@ 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/7 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/7 (0 ms) 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 -61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 (20 ms) +61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/8 (0 ms) 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/9 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/9 (0 ms) 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/10 @@ -264221,7 +263659,7 @@ 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/178 (0 ms) 61: [ RUN ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 61: [ OK ] FileTypeMatch/FileTypeTest.CorrectValueForExtension/179 (0 ms) -61: [----------] 360 tests from FileTypeMatch/FileTypeTest (24 ms total) +61: [----------] 360 tests from FileTypeMatch/FileTypeTest (2 ms total) 61: 61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/0 @@ -264231,13 +263669,13 @@ 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/2 (0 ms) 61: [ RUN ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 -61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (20 ms) -61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (21 ms total) +61: [ OK ] XvgReadTimeSeries/XvgioTest.readXvgTimeSeriesWorks/3 (0 ms) +61: [----------] 4 tests from XvgReadTimeSeries/XvgioTest (1 ms total) 61: 61: [----------] Global test environment tear-down -61: [==========] 413 tests from 15 test suites ran. (95 ms total) +61: [==========] 413 tests from 15 test suites ran. (12 ms total) 61: [ PASSED ] 413 tests. -61/91 Test #61: FileIOTests .................................. Passed 1.00 sec +61/91 Test #61: FileIOTests .................................. Passed 0.32 sec test 62 Start 62: SelectionUnitTests @@ -264302,12 +263740,12 @@ 62: [ RUN ] IndexMapTest.MapsSingleBlock 62: [ OK ] IndexMapTest.MapsSingleBlock (0 ms) 62: [ RUN ] IndexMapTest.MapsResidueBlocks -62: [ OK ] IndexMapTest.MapsResidueBlocks (16 ms) +62: [ OK ] IndexMapTest.MapsResidueBlocks (0 ms) 62: [ RUN ] IndexMapTest.MapsResidueBlocksWithMask 62: [ OK ] IndexMapTest.MapsResidueBlocksWithMask (0 ms) 62: [ RUN ] IndexMapTest.HandlesMultipleRequests 62: [ OK ] IndexMapTest.HandlesMultipleRequests (0 ms) -62: [----------] 11 tests from IndexMapTest (19 ms total) +62: [----------] 11 tests from IndexMapTest (2 ms total) 62: 62: [----------] 3 tests from IndexGroupsAndNamesTest 62: [ RUN ] IndexGroupsAndNamesTest.containsNames @@ -264320,23 +263758,23 @@ 62: 62: [----------] 15 tests from NeighborhoodSearchTest 62: [ RUN ] NeighborhoodSearchTest.SimpleSearch -62: [ OK ] NeighborhoodSearchTest.SimpleSearch (44 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearch (9 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSearchXY -62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (31 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearchXY (9 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchBox -62: [ OK ] NeighborhoodSearchTest.GridSearchBox (6 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchBox (1 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchTriclinic -62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (17 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchTriclinic (5 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearch2DPBC -62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (13 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearch2DPBC (2 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchNoPBC -62: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (1 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchNoPBC (0 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchXYBox -62: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (10 ms) +62: [ OK ] NeighborhoodSearchTest.GridSearchXYBox (1 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSelfPairsSearch 62: [ OK ] NeighborhoodSearchTest.SimpleSelfPairsSearch (0 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSelfPairsSearch -62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (94 ms) +62: [ OK ] NeighborhoodSearchTest.GridSelfPairsSearch (24 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesConcurrentSearches 62: [ OK ] NeighborhoodSearchTest.HandlesConcurrentSearches (0 ms) 62: [ RUN ] NeighborhoodSearchTest.HandlesNoPBC @@ -264346,10 +263784,10 @@ 62: [ RUN ] NeighborhoodSearchTest.HandlesSkippingPairs 62: [ OK ] NeighborhoodSearchTest.HandlesSkippingPairs (0 ms) 62: [ RUN ] NeighborhoodSearchTest.SimpleSearchExclusions -62: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (12 ms) +62: [ OK ] NeighborhoodSearchTest.SimpleSearchExclusions (2 ms) 62: [ RUN ] NeighborhoodSearchTest.GridSearchExclusions 62: [ OK ] NeighborhoodSearchTest.GridSearchExclusions (0 ms) -62: [----------] 15 tests from NeighborhoodSearchTest (243 ms total) +62: [----------] 15 tests from NeighborhoodSearchTest (58 ms total) 62: 62: [----------] 13 tests from PositionCalculationTest 62: [ RUN ] PositionCalculationTest.ComputesAtomPositions @@ -264367,7 +263805,7 @@ 62: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteWhole 62: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteWhole (0 ms) 62: [ RUN ] PositionCalculationTest.ComputesPositionsWithCompleteMax -62: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (3 ms) +62: [ OK ] PositionCalculationTest.ComputesPositionsWithCompleteMax (0 ms) 62: [ RUN ] PositionCalculationTest.ComputesPositionMask 62: [ OK ] PositionCalculationTest.ComputesPositionMask (0 ms) 62: [ RUN ] PositionCalculationTest.HandlesFramesWithLessAtoms @@ -264378,7 +263816,7 @@ 62: [ OK ] PositionCalculationTest.HandlesIdenticalStaticCalculations (0 ms) 62: [ RUN ] PositionCalculationTest.HandlesOverlappingStaticCalculations 62: [ OK ] PositionCalculationTest.HandlesOverlappingStaticCalculations (0 ms) -62: [----------] 13 tests from PositionCalculationTest (6 ms total) +62: [----------] 13 tests from PositionCalculationTest (3 ms total) 62: 62: [----------] 33 tests from SelectionCollectionTest 62: [ RUN ] SelectionCollectionTest.HandlesNoSelections @@ -264396,7 +263834,7 @@ 62: [ RUN ] SelectionCollectionTest.HandlesInvalidRegularExpressions 62: [ OK ] SelectionCollectionTest.HandlesInvalidRegularExpressions (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue -62: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (12 ms) +62: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue2 62: [ OK ] SelectionCollectionTest.HandlesMissingMethodParamValue2 (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesMissingMethodParamValue3 @@ -264412,7 +263850,7 @@ 62: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReference 62: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReference (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed -62: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (2 ms) +62: [ OK ] SelectionCollectionTest.HandlesUnsortedGroupReferenceDelayed (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup 62: [ OK ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroup (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesOutOfRangeAtomIndexInGroupDelayed @@ -264432,7 +263870,7 @@ 62: [ RUN ] SelectionCollectionTest.RecoversFromInvalidPermutation3 62: [ OK ] SelectionCollectionTest.RecoversFromInvalidPermutation3 (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets -62: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (13 ms) +62: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 62: [ OK ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets2 (0 ms) 62: [ RUN ] SelectionCollectionTest.HandlesFramesWithTooSmallAtomSubsets3 @@ -264447,11 +263885,11 @@ 62: [ OK ] SelectionCollectionTest.CanCopyEmptyCollection (0 ms) 62: [ RUN ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately 62: [ OK ] SelectionCollectionTest.CopiedSelectionListsAreHandledSeparately (0 ms) -62: [----------] 33 tests from SelectionCollectionTest (43 ms total) +62: [----------] 33 tests from SelectionCollectionTest (10 ms total) 62: 62: [----------] 14 tests from SelectionCollectionInteractiveTest 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesBasicInput -62: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (7 ms) +62: [ OK ] SelectionCollectionInteractiveTest.HandlesBasicInput (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesContinuation 62: [ OK ] SelectionCollectionInteractiveTest.HandlesContinuation (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInput @@ -264471,14 +263909,14 @@ 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline 62: [ OK ] SelectionCollectionInteractiveTest.HandlesNoFinalNewline (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesEmptySelections -62: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (17 ms) +62: [ OK ] SelectionCollectionInteractiveTest.HandlesEmptySelections (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine 62: [ OK ] SelectionCollectionInteractiveTest.HandlesMultipleSelectionsOnLine (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput 62: [ OK ] SelectionCollectionInteractiveTest.HandlesNoninteractiveInput (0 ms) 62: [ RUN ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively 62: [ OK ] SelectionCollectionInteractiveTest.HandlesSingleSelectionInputNoninteractively (0 ms) -62: [----------] 14 tests from SelectionCollectionInteractiveTest (30 ms total) +62: [----------] 14 tests from SelectionCollectionInteractiveTest (4 ms total) 62: 62: [----------] 70 tests from SelectionCollectionDataTest 62: [ RUN ] SelectionCollectionDataTest.HandlesAllNone @@ -264486,9 +263924,9 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesAtomnr 62: [ OK ] SelectionCollectionDataTest.HandlesAtomnr (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesResnr -62: [ OK ] SelectionCollectionDataTest.HandlesResnr (4 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesResnr (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesResIndex -62: [ OK ] SelectionCollectionDataTest.HandlesResIndex (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesResIndex (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesMolIndex 62: [ OK ] SelectionCollectionDataTest.HandlesMolIndex (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesAtomname @@ -264496,7 +263934,7 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesPdbAtomname 62: [ OK ] SelectionCollectionDataTest.HandlesPdbAtomname (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesAtomtype -62: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (9 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesAtomtype (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesChain 62: [ OK ] SelectionCollectionDataTest.HandlesChain (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesMass @@ -264506,7 +263944,7 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesAltLoc 62: [ OK ] SelectionCollectionDataTest.HandlesAltLoc (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesInsertCode -62: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (9 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesInsertCode (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesOccupancy 62: [ OK ] SelectionCollectionDataTest.HandlesOccupancy (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBeta @@ -264514,43 +263952,43 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesResname 62: [ OK ] SelectionCollectionDataTest.HandlesResname (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesCoordinateKeywords -62: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (13 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesCoordinateKeywords (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSameResidue -62: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesSameResidue (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSameResidueName 62: [ OK ] SelectionCollectionDataTest.HandlesSameResidueName (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionKeywords -62: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPositionKeywords (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesDistanceKeyword -62: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesDistanceKeyword (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesMinDistanceKeyword 62: [ OK ] SelectionCollectionDataTest.HandlesMinDistanceKeyword (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesWithinKeyword 62: [ OK ] SelectionCollectionDataTest.HandlesWithinKeyword (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword -62: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (21 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesInSolidAngleKeyword (2 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPermuteModifier -62: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (2 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPermuteModifier (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPlusModifier -62: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (10 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPlusModifier (1 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesMergeModifier -62: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (10 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesMergeModifier (1 ms) 62: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndCharges -62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (1 ms) +62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndCharges (0 ms) 62: [ RUN ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology 62: [ OK ] SelectionCollectionDataTest.ComputesMassesAndChargesWithoutTopology (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets -62: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (9 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesFramesWithAtomSubsets (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesSelectionNames 62: [ OK ] SelectionCollectionDataTest.HandlesSelectionNames (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections -62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelections (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed -62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (13 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesIndexGroupsInSelectionsDelayed (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections -62: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelections (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed -62: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (9 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesUnsortedIndexGroupsInSelectionsDelayed (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositions 62: [ OK ] SelectionCollectionDataTest.HandlesConstantPositions (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionsWithModifiers @@ -264560,7 +263998,7 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges 62: [ OK ] SelectionCollectionDataTest.HandlesOverlappingIntegerRanges (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesOverlappingRealRanges -62: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (9 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesOverlappingRealRanges (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode 62: [ OK ] SelectionCollectionDataTest.HandlesForcedStringMatchingMode (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesWildcardMatching @@ -264568,43 +264006,43 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesRegexMatching 62: [ OK ] SelectionCollectionDataTest.HandlesRegexMatching (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBasicBoolean -62: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (9 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesBasicBoolean (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters -62: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesDynamicAtomValuedParameters (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions 62: [ OK ] SelectionCollectionDataTest.HandlesEmptySelectionWithUnevaluatedExpressions (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame 62: [ OK ] SelectionCollectionDataTest.HandlesEmptyReferenceForSame (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords -62: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (9 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForKeywords (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods -62: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesPositionModifiersForMethods (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositions 62: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositions (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic 62: [ OK ] SelectionCollectionDataTest.HandlesKeywordOfPositionsInArithmetic (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesNumericComparisons -62: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (10 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesNumericComparisons (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesArithmeticExpressions -62: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesArithmeticExpressions (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesNumericVariables -62: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (9 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesNumericVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesComplexNumericVariables -62: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesComplexNumericVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariables 62: [ OK ] SelectionCollectionDataTest.HandlesPositionVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesPositionVariableInModifier 62: [ OK ] SelectionCollectionDataTest.HandlesPositionVariableInModifier (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesConstantPositionInVariable -62: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (13 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesConstantPositionInVariable (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables 62: [ OK ] SelectionCollectionDataTest.HandlesNumericConstantsInVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis 62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysis (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables -62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (5 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables -62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (1 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesBooleanStaticAnalysisWithMoreVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesUnusedVariables 62: [ OK ] SelectionCollectionDataTest.HandlesUnusedVariables (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithStaticEvaluationGroups @@ -264612,20 +264050,20 @@ 62: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups 62: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups (0 ms) 62: [ RUN ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 -62: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (13 ms) +62: [ OK ] SelectionCollectionDataTest.HandlesVariablesWithMixedEvaluationGroups2 (0 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation 62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPreCompilation (1 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (11 ms) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWorksPostCompilation (1 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (10 ms) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionsAreIndependent (0 ms) 62: [ RUN ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation -62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (2 ms) -62: [----------] 70 tests from SelectionCollectionDataTest (273 ms total) +62: [ OK ] SelectionCollectionDataTest.CopiedSelectionWithIndexPostCompilation (1 ms) +62: [----------] 70 tests from SelectionCollectionDataTest (42 ms total) 62: 62: [----------] 17 tests from SelectionOptionTest 62: [ RUN ] SelectionOptionTest.ParsesSimpleSelection -62: [ OK ] SelectionOptionTest.ParsesSimpleSelection (8 ms) +62: [ OK ] SelectionOptionTest.ParsesSimpleSelection (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired 62: [ OK ] SelectionOptionTest.HandlesDynamicSelectionWhenStaticRequired (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesNonAtomicSelectionWhenAtomsRequired @@ -264641,7 +264079,7 @@ 62: [ RUN ] SelectionOptionTest.HandlesTooFewSelections 62: [ OK ] SelectionOptionTest.HandlesTooFewSelections (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesDefaultSelectionText -62: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (8 ms) +62: [ OK ] SelectionOptionTest.HandlesDefaultSelectionText (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesAdjuster 62: [ OK ] SelectionOptionTest.HandlesAdjuster (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesDynamicWhenStaticRequiredWithAdjuster @@ -264658,7 +264096,7 @@ 62: [ OK ] SelectionOptionTest.HandlesDelayedOptionalSelection (0 ms) 62: [ RUN ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster 62: [ OK ] SelectionOptionTest.HandlesDelayedSelectionWithAdjuster (0 ms) -62: [----------] 17 tests from SelectionOptionTest (23 ms total) +62: [----------] 17 tests from SelectionOptionTest (4 ms total) 62: 62: [----------] 9 tests from SelectionFileOptionTest 62: [ RUN ] SelectionFileOptionTest.HandlesSingleSelectionOptionFromFile @@ -264666,7 +264104,7 @@ 62: [ RUN ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions 62: [ OK ] SelectionFileOptionTest.HandlesTwoSeparateSelectionOptions (0 ms) 62: [ RUN ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile -62: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (12 ms) +62: [ OK ] SelectionFileOptionTest.HandlesTwoSelectionOptionsFromSingleFile (0 ms) 62: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFile 62: [ OK ] SelectionFileOptionTest.HandlesRequiredOptionFromFile (0 ms) 62: [ RUN ] SelectionFileOptionTest.HandlesRequiredOptionFromFileWithOtherOptionSet @@ -264679,12 +264117,12 @@ 62: [ OK ] SelectionFileOptionTest.GivesErrorWithNonExistentFile (0 ms) 62: [ RUN ] SelectionFileOptionTest.GivesErrorWithMultipleFiles 62: [ OK ] SelectionFileOptionTest.GivesErrorWithMultipleFiles (0 ms) -62: [----------] 9 tests from SelectionFileOptionTest (16 ms total) +62: [----------] 9 tests from SelectionFileOptionTest (2 ms total) 62: 62: [----------] Global test environment tear-down -62: [==========] 201 tests from 11 test suites ran. (658 ms total) +62: [==========] 201 tests from 11 test suites ran. (130 ms total) 62: [ PASSED ] 201 tests. -62/91 Test #62: SelectionUnitTests ........................... Passed 1.57 sec +62/91 Test #62: SelectionUnitTests ........................... Passed 0.43 sec test 63 Start 63: MdrunOutputTests @@ -264695,8 +264133,8 @@ 63: [----------] Global test environment set-up. 63: [----------] 1 test from MdrunTest 63: [ RUN ] MdrunTest.WritesHelp -63: [ OK ] MdrunTest.WritesHelp (241 ms) -63: [----------] 1 test from MdrunTest (241 ms total) +63: [ OK ] MdrunTest.WritesHelp (47 ms) +63: [----------] 1 test from MdrunTest (47 ms total) 63: 63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 @@ -264716,7 +264154,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264729,7 +264167,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -168691723 +63: Setting the LD random seed to -84017179 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264750,9 +264188,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.106 0.053 199.6 +63: Time: 0.021 0.010 199.1 63: (ns/day) (hour/ns) -63: Performance: 3.263 7.355 +63: Performance: 16.482 1.456 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264767,7 +264205,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_0.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (97 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/0 (16 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -264785,7 +264223,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264798,7 +264236,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to -268850819 +63: Setting the LD random seed to -82976837 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264819,9 +264257,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.068 0.034 199.1 +63: Time: 0.335 0.168 199.9 63: (ns/day) (hour/ns) -63: Performance: 5.024 4.777 +63: Performance: 1.030 23.297 63: Reading frame 0 time 0.000 63: # Atoms 6 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264836,7 +264274,7 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_1.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (56 ms) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/1 (175 ms) 63: [ RUN ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 63: Generating 1-4 interactions: fudge = 0.5 63: Number of degrees of freedom in T-Coupling group rest is 9.00 @@ -264854,7 +264292,7 @@ 63: 63: 63: There were 2 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264867,7 +264305,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc2' 63: 1 steps, 0.0 ps. -63: Setting the LD random seed to 872109022 +63: Setting the LD random seed to -16778817 63: 63: Generated 3 of the 3 non-bonded parameter combinations 63: @@ -264888,9 +264326,9 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.073 0.036 199.5 +63: Time: 0.017 0.009 199.3 63: (ns/day) (hour/ns) -63: Performance: 4.740 5.064 +63: Performance: 19.761 1.215 63: Reading frame 0 time 0.000 63: # Atoms 3 63: Reading frame 1 time 0.001 Last frame 1 time 0.001 @@ -264905,8 +264343,8 @@ 63: Forces 0 63: Box 2 0.001 63: Checking file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithDifferentOutputGroupSettings_MdrunCompressedXOutput_ExitsNormally_2.xtc -63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (70 ms) -63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (224 ms total) +63: [ OK ] WithDifferentOutputGroupSettings/MdrunCompressedXOutput.ExitsNormally/2 (14 ms) +63: [----------] 3 tests from WithDifferentOutputGroupSettings/MdrunCompressedXOutput (206 ms total) 63: 63: [----------] 2 tests from Argon12/OutputFiles 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/0 @@ -264928,7 +264366,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -264958,10 +264396,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.066 0.033 199.4 +63: Time: 0.025 0.012 199.5 63: (ns/day) (hour/ns) -63: Performance: 44.121 0.544 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (59 ms) +63: Performance: 118.983 0.202 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/0 (18 ms) 63: [ RUN ] Argon12/OutputFiles.FilesArePresent/1 63: 63: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1_input.mdp]: @@ -264981,7 +264419,7 @@ 63: 63: 63: There were 3 NOTEs -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Argon12_OutputFiles_FilesArePresent_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Can not increase nstlist because an NVE ensemble is used 63: Using 1 MPI process @@ -265011,11 +264449,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.088 0.044 199.7 +63: Time: 0.020 0.010 199.6 63: (ns/day) (hour/ns) -63: Performance: 33.299 0.721 -63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (82 ms) -63: [----------] 2 tests from Argon12/OutputFiles (141 ms total) +63: Performance: 145.040 0.165 +63: [ OK ] Argon12/OutputFiles.FilesArePresent/1 (15 ms) +63: [----------] 2 tests from Argon12/OutputFiles (34 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/Trajectories 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 @@ -265028,7 +264466,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -265042,7 +264480,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -553846277 +63: Setting the LD random seed to 1591715311 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -265063,10 +264501,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.085 0.043 199.6 +63: Time: 0.020 0.010 199.2 63: (ns/day) (hour/ns) -63: Performance: 14.146 1.697 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (74 ms) +63: Performance: 60.199 0.399 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/0 (17 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -265077,7 +264515,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -265091,7 +264529,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -6361091 +63: Setting the LD random seed to -84198149 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -265112,10 +264550,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.084 0.042 199.5 +63: Time: 0.019 0.009 199.1 63: (ns/day) (hour/ns) -63: Performance: 14.318 1.676 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (75 ms) +63: Performance: 64.109 0.374 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/1 (15 ms) 63: [ RUN ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -265126,7 +264564,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_Trajectories_ThatDifferInNstxout_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -265140,7 +264578,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 6 steps, 0.0 ps. -63: Setting the LD random seed to -140542529 +63: Setting the LD random seed to 2111307741 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -265161,11 +264599,11 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.051 0.025 199.2 +63: Time: 0.014 0.007 199.0 63: (ns/day) (hour/ns) -63: Performance: 23.792 1.009 -63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (43 ms) -63: [----------] 3 tests from MdrunCanWrite/Trajectories (193 ms total) +63: Performance: 83.695 0.287 +63: [ OK ] MdrunCanWrite/Trajectories.ThatDifferInNstxout/2 (15 ms) +63: [----------] 3 tests from MdrunCanWrite/Trajectories (48 ms total) 63: 63: [----------] 3 tests from MdrunCanWrite/NptTrajectories 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 @@ -265178,7 +264616,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -265192,7 +264630,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -285763092 +63: Setting the LD random seed to -341512354 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -265213,10 +264651,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.395 0.197 199.9 +63: Time: 0.020 0.010 199.2 63: (ns/day) (hour/ns) -63: Performance: 1.313 18.283 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (225 ms) +63: Performance: 26.124 0.919 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/0 (17 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 63: 63: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1_input.mdp]: @@ -265235,7 +264673,7 @@ 63: There was 1 NOTE 63: 63: There was 1 WARNING -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -265249,7 +264687,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -1177567289 +63: Setting the LD random seed to 994009086 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -265270,10 +264708,10 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.042 0.021 199.0 +63: Time: 0.016 0.008 198.8 63: (ns/day) (hour/ns) -63: Performance: 12.152 1.975 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (172 ms) +63: Performance: 32.179 0.746 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/1 (13 ms) 63: [ RUN ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 63: Number of degrees of freedom in T-Coupling group System is 12.00 63: @@ -265284,7 +264722,7 @@ 63: 63: 63: There was 1 NOTE -63: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +63: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 63: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunCanWrite_NptTrajectories_WithDifferentPcoupl_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 63: Changing nstlist from 10 to 40, rlist from 1.031 to 1.172 63: @@ -265298,7 +264736,7 @@ 63: Consider using -pin on (and -pinoffset in case you run multiple jobs). 63: starting mdrun 'spc-and-methanol' 63: 2 steps, 0.0 ps. -63: Setting the LD random seed to -67151905 +63: Setting the LD random seed to -1479704601 63: 63: Generated 8 of the 10 non-bonded parameter combinations 63: @@ -265319,16 +264757,16 @@ 63: Writing final coordinates. 63: 63: Core t (s) Wall t (s) (%) -63: Time: 0.039 0.020 198.9 +63: Time: 0.017 0.009 198.8 63: (ns/day) (hour/ns) -63: Performance: 13.220 1.815 -63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (56 ms) -63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (454 ms total) +63: Performance: 29.918 0.802 +63: [ OK ] MdrunCanWrite/NptTrajectories.WithDifferentPcoupl/2 (15 ms) +63: [----------] 3 tests from MdrunCanWrite/NptTrajectories (47 ms total) 63: 63: [----------] Global test environment tear-down -63: [==========] 12 tests from 5 test suites ran. (2249 ms total) +63: [==========] 12 tests from 5 test suites ran. (545 ms total) 63: [ PASSED ] 12 tests. -63/91 Test #63: MdrunOutputTests ............................. Passed 3.10 sec +63/91 Test #63: MdrunOutputTests ............................. Passed 0.83 sec test 64 Start 64: MdrunModulesTests @@ -265341,7 +264779,7 @@ 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -265366,18 +264804,18 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 754868205 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -262491 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (66 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProduct (7 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -265402,20 +264840,20 @@ 64: Maximum force = 7.3954834e+03 on atom 2 64: Norm of force = 2.7825089e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -337641473 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 771743695 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (32 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslation (9 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff 64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyTranslationParametersOff (0 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Overriding nsteps with value passed on the command line: 4 steps 64: @@ -265442,20 +264880,20 @@ 64: Maximum force = 7.4724790e+03 on atom 2 64: Norm of force = 2.7758003e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to 663747455 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 Setting the LD random seed to -878185491 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (39 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix (5 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff 64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyMatrixTransfromationOff (0 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -265480,18 +264918,18 @@ 64: Maximum force = 4.5099883e+03 on atom 3 64: Norm of force = 1.6816849e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -1728129357 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2147408029 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (26 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix (53 ms) 64: [ RUN ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy 64: Number of degrees of freedom in T-Coupling group rest is 33.00 64: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -265516,14 +264954,14 @@ 64: Maximum force = 6.7827656e+03 on atom 2 64: Norm of force = 1.9608866e+03 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to -135005329 +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Last energy frame read 2 time 2.000 Setting the LD random seed to 2004873204 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: 64: Excluding 1 bonded neighbours molecule type 'Argon' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (57 ms) +64: [ OK ] DensityFittingTest.EnergyMinimizationEnergyCorrectForRelativeEntropy (4 ms) 64: [ RUN ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch 64: [ OK ] DensityFittingTest.GromppErrorWhenEnergyEvaluationFrequencyMismatch (0 ms) 64: [ RUN ] DensityFittingTest.CheckpointWorks @@ -265540,7 +264978,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -265553,7 +264991,7 @@ 64: Consider using -pin on (and -pinoffset in case you run multiple jobs). 64: starting mdrun 'Argon' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to -336205607 +64: Setting the LD random seed to 1056931839 64: 64: Generated 1 of the 1 non-bonded parameter combinations 64: @@ -265572,10 +265010,10 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.177 0.089 199.6 +64: Time: 0.409 0.204 200.0 64: (ns/day) (hour/ns) -64: Performance: 2.919 8.223 -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Performance: 1.268 18.931 +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Overriding nsteps with value passed on the command line: 4 steps, 0.004 ps 64: Can not increase nstlist because an NVE ensemble is used @@ -265594,12 +265032,12 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.136 0.068 199.5 +64: Time: 0.012 0.006 199.1 64: (ns/day) (hour/ns) -64: Performance: 6.339 3.786 +64: Performance: 69.892 0.343 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DensityFittingTest_CheckpointWorks.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (195 ms) -64: [----------] 9 tests from DensityFittingTest (417 ms total) +64: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.002 Last energy frame read 1 time 0.002 [ OK ] DensityFittingTest.CheckpointWorks (217 ms) +64: [----------] 9 tests from DensityFittingTest (300 ms total) 64: 64: [----------] 4 tests from MimicTest 64: [ RUN ] MimicTest.OneQuantumMol @@ -265624,7 +265062,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -265640,15 +265078,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 21 % of the run time was spent in pair search, +64: NOTE: 18 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 187.4 +64: Time: 0.001 0.000 185.5 64: (ns/day) (hour/ns) -64: Performance: 171.666 0.140 +64: Performance: 268.038 0.090 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -17104997 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 2012724199 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -265657,7 +265095,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.OneQuantumMol (13 ms) +64: [ OK ] MimicTest.OneQuantumMol (5 ms) 64: [ RUN ] MimicTest.AllQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: @@ -265680,7 +265118,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -265696,15 +265134,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 21 % of the run time was spent in pair search, +64: NOTE: 20 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.001 186.2 +64: Time: 0.001 0.000 184.5 64: (ns/day) (hour/ns) -64: Performance: 120.275 0.200 +64: Performance: 302.242 0.079 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -411373625 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -142779891 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -265713,7 +265151,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.AllQuantumMol (84 ms) +64: [ OK ] MimicTest.AllQuantumMol (6 ms) 64: [ RUN ] MimicTest.TwoQuantumMol 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: @@ -265736,7 +265174,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -265752,15 +265190,15 @@ 64: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 24 % of the run time was spent in pair search, +64: NOTE: 17 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.001 0.000 186.4 +64: Time: 0.000 0.000 184.3 64: (ns/day) (hour/ns) -64: Performance: 175.321 0.137 +64: Performance: 343.496 0.070 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -3281154 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to 1597537662 64: 64: Generated 10 of the 10 non-bonded parameter combinations 64: @@ -265769,7 +265207,7 @@ 64: Excluding 2 bonded neighbours molecule type 'SOL' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.TwoQuantumMol (16 ms) +64: [ OK ] MimicTest.TwoQuantumMol (4 ms) 64: [ RUN ] MimicTest.BondCuts 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: @@ -265792,7 +265230,7 @@ 64: 64: 64: There were 3 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Can not increase nstlist because an NVE ensemble is used 64: Using 1 MPI process @@ -265808,15 +265246,15 @@ 64: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 64: Reading frame 0 time 0.000 Last frame 0 time 0.000 64: -64: NOTE: 15 % of the run time was spent in pair search, +64: NOTE: 16 % of the run time was spent in pair search, 64: you might want to increase nstlist (this has no effect on accuracy) 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.002 0.001 190.7 +64: Time: 0.001 0.001 190.1 64: (ns/day) (hour/ns) -64: Performance: 101.938 0.235 +64: Performance: 168.318 0.143 64: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -2101249 +64: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Setting the LD random seed to -680814730 64: 64: Generated 2211 of the 2211 non-bonded parameter combinations 64: @@ -265833,8 +265271,8 @@ 64: Note that mdrun will redetermine rlist based on the actual pair-list setup 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] MimicTest.BondCuts (76 ms) -64: [----------] 4 tests from MimicTest (190 ms total) +64: [ OK ] MimicTest.BondCuts (10 ms) +64: [----------] 4 tests from MimicTest (27 ms total) 64: 64: [----------] 2 tests from WithIntegrator/ImdTest 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/0 @@ -265856,7 +265294,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Changing nstlist from 10 to 25, rlist from 1.071 to 1.232 64: @@ -265873,11 +265311,11 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 41703. +64: IMD: Listening for IMD connection on port 51435. 64: IMD: -imdwait not set, starting simulation. 64: starting mdrun 'Glycine' 64: 2 steps, 0.0 ps. -64: Setting the LD random seed to 1052831357 +64: Setting the LD random seed to -682312994 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -265898,10 +265336,10 @@ 64: Writing final coordinates. 64: 64: Core t (s) Wall t (s) (%) -64: Time: 0.149 0.075 199.6 +64: Time: 0.025 0.012 199.3 64: (ns/day) (hour/ns) -64: Performance: 6.943 3.457 -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (395 ms) +64: Performance: 41.732 0.575 +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/0 (68 ms) 64: [ RUN ] WithIntegrator/ImdTest.ImdCanRun/1 64: 64: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1_input.mdp]: @@ -265920,7 +265358,7 @@ 64: 64: 64: There were 2 NOTEs -64: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +64: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 64: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/WithIntegrator_ImdTest_ImdCanRun_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 64: Using 1 MPI process 64: Using 2 OpenMP threads @@ -265935,7 +265373,7 @@ 64: IMD: Pulling from IMD remote is enabled (-imdpull). 64: IMD: Setting port for connection requests to 0. 64: IMD: Setting up incoming socket. -64: IMD: Listening for IMD connection on port 46869. +64: IMD: Listening for IMD connection on port 43235. 64: IMD: -imdwait not set, starting simulation. 64: 64: Steepest Descents: @@ -265951,7 +265389,7 @@ 64: Potential Energy = 1.1977064e+03 64: Maximum force = 1.7794877e+04 on atom 9 64: Norm of force = 7.8732901e+03 -64: Setting the LD random seed to -1113628801 +64: Setting the LD random seed to -570556433 64: 64: Generated 20503 of the 20503 non-bonded parameter combinations 64: @@ -265960,13 +265398,13 @@ 64: Excluding 3 bonded neighbours molecule type 'Glycine' 64: 64: This run will generate roughly 0 Mb of data -64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (354 ms) -64: [----------] 2 tests from WithIntegrator/ImdTest (749 ms total) +64: [ OK ] WithIntegrator/ImdTest.ImdCanRun/1 (57 ms) +64: [----------] 2 tests from WithIntegrator/ImdTest (125 ms total) 64: 64: [----------] Global test environment tear-down -64: [==========] 15 tests from 3 test suites ran. (2068 ms total) +64: [==========] 15 tests from 3 test suites ran. (640 ms total) 64: [ PASSED ] 15 tests. -64/91 Test #64: MdrunModulesTests ............................ Passed 2.94 sec +64/91 Test #64: MdrunModulesTests ............................ Passed 0.95 sec test 65 Start 65: MdrunIOTests @@ -265997,7 +265435,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -1073750084 +65: Setting the LD random seed to 2137779198 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -266014,7 +265452,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.EmptyMdpFileWorks (15 ms) +65: [ OK ] GromppTest.EmptyMdpFileWorks (3 ms) 65: [ RUN ] GromppTest.SimulatedAnnealingWorks 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorks_input.mdp]: @@ -266042,7 +265480,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -9330853 +65: Setting the LD random seed to -8529369 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -266059,7 +265497,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorks (31 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorks (2 ms) 65: [ RUN ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_SimulatedAnnealingWorksWithMultipleGroups_input.mdp]: @@ -266093,7 +265531,7 @@ 65: 65: 65: There were 3 NOTEs -65: Setting the LD random seed to 1073477439 +65: Setting the LD random seed to -10881025 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -266110,7 +265548,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (20 ms) +65: [ OK ] GromppTest.SimulatedAnnealingWorksWithMultipleGroups (5 ms) 65: [ RUN ] GromppTest.DeathTestHandlesNoMaxwarnError 65: [ OK ] GromppTest.DeathTestHandlesNoMaxwarnError (0 ms) 65: [ RUN ] GromppTest.HandlesMaxwarn @@ -266136,7 +265574,7 @@ 65: There were 2 NOTEs 65: 65: There was 1 WARNING -65: Setting the LD random seed to -537976993 +65: Setting the LD random seed to -18878478 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -266153,7 +265591,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.HandlesMaxwarn (18 ms) +65: [ OK ] GromppTest.HandlesMaxwarn (3 ms) 65: [ RUN ] GromppTest.MaxwarnShouldBePositive 65: [ OK ] GromppTest.MaxwarnShouldBePositive (0 ms) 65: [ RUN ] GromppTest.ValidTransformationCoord @@ -266184,7 +265622,7 @@ 65: 2 3 2 0.613 nm 0.000 nm 65: 65: There were 3 NOTEs -65: Setting the LD random seed to -1417687569 +65: Setting the LD random seed to -890774021 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -266201,7 +265639,7 @@ 65: Note that mdrun will redetermine rlist based on the actual pair-list setup 65: 65: This run will generate roughly 0 Mb of data -65: [ OK ] GromppTest.ValidTransformationCoord (11 ms) +65: [ OK ] GromppTest.ValidTransformationCoord (3 ms) 65: [ RUN ] GromppTest.InvalidTransformationCoord 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/GromppTest_InvalidTransformationCoord_input.mdp]: @@ -266227,7 +265665,7 @@ 65: 1 3 5 65: 2 3 2 0.613 nm 0.000 nm 65: 1 3 5 -65: 2 3 2 Setting the LD random seed to -60031043 +65: 2 3 2 Setting the LD random seed to 1459133439 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -266242,10 +265680,10 @@ 65: Set rlist, assuming 4x4 atom pair-list, to 1.072 nm, buffer size 0.072 nm 65: 65: Note that mdrun will redetermine rlist based on the actual pair-list setup -65: [ OK ] GromppTest.InvalidTransformationCoord (24 ms) +65: [ OK ] GromppTest.InvalidTransformationCoord (3 ms) 65: [ RUN ] GromppTest.RejectCRescaleAndAnisotropic 65: [ OK ] GromppTest.RejectCRescaleAndAnisotropic (0 ms) -65: [----------] 9 tests from GromppTest (123 ms total) +65: [----------] 9 tests from GromppTest (21 ms total) 65: 65: [----------] 6 tests from MdrunTerminationTest 65: [ RUN ] MdrunTerminationTest.CheckpointRestartAppendsByDefault @@ -266259,7 +265697,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266273,7 +265711,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -1134297845 +65: Setting the LD random seed to -14155781 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266294,12 +265732,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.094 0.047 199.3 +65: Time: 3.476 1.738 200.0 65: (ns/day) (hour/ns) -65: Performance: 5.479 4.381 +65: Performance: 0.149 160.920 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartAppendsByDefault.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266334,10 +265772,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.026 0.013 198.7 +65: Time: 0.648 0.324 200.0 65: (ns/day) (hour/ns) -65: Performance: 19.605 1.224 -65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (115 ms) +65: Performance: 0.800 30.018 +65: [ OK ] MdrunTerminationTest.CheckpointRestartAppendsByDefault (2095 ms) 65: [ RUN ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266349,7 +265787,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 1, rlist from 1.032 to 1 65: @@ -266364,8 +265802,8 @@ 65: starting mdrun 'spc2' 65: 100 steps, 0.1 ps. 65: -65: Step 1: Run time exceeded 0.000 hours, will terminate the run within 200 steps -65: Setting the LD random seed to -76153874 +65: Step 6: Run time exceeded 0.000 hours, will terminate the run within 200 steps +65: Setting the LD random seed to -268706819 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266385,16 +265823,13 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 32 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.173 0.086 199.7 +65: Time: 2.501 1.251 200.0 65: (ns/day) (hour/ns) -65: Performance: 100.949 0.238 +65: Performance: 6.978 3.439 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 102 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266429,10 +265864,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.020 198.9 +65: Time: 2.475 1.238 200.0 65: (ns/day) (hour/ns) -65: Performance: 12.921 1.857 -65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (143 ms) +65: Performance: 0.209 114.588 +65: [ OK ] MdrunTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts (2848 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266444,7 +265879,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266458,7 +265893,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -838965553 +65: Setting the LD random seed to 2121908095 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266479,12 +265914,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.071 0.036 199.1 +65: Time: 1.931 0.966 200.0 65: (ns/day) (hour/ns) -65: Performance: 7.297 3.289 +65: Performance: 0.268 89.417 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266518,15 +265953,13 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.152 0.076 199.6 +65: Time: 0.900 0.450 200.0 65: (ns/day) (hour/ns) -65: Performance: 3.400 7.058 +65: Performance: 0.576 41.674 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 6 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266561,12 +265994,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.5 +65: Time: 0.015 0.007 199.5 65: (ns/day) (hour/ns) -65: Performance: 10.372 2.314 +65: Performance: 35.484 0.676 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 8 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266601,10 +266034,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.140 0.070 199.8 +65: Time: 0.013 0.006 199.5 65: (ns/day) (hour/ns) -65: Performance: 3.709 6.470 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 40.642 0.591 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWithNoAppendWorksAndCannotLaterAppend.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266619,14 +266052,14 @@ 65: starting mdrun 'spc2' 65: 8 steps, 0.0 ps (continuing from step 8, 0.0 ps). 65: -65: NOTE: 25 % of the run time was spent in pair search, +65: NOTE: 31 % of the run time was spent in pair search, 65: you might want to increase nstlist (this has no effect on accuracy) 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.001 0.000 177.8 +65: Time: 0.000 0.000 174.3 65: (ns/day) (hour/ns) -65: Performance: 268.038 0.090 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (368 ms) +65: Performance: 647.121 0.037 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWithNoAppendWorksAndCannotLaterAppend (1524 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266638,7 +266071,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266652,7 +266085,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -710427203 +65: Setting the LD random seed to -272630812 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266673,12 +266106,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.023 198.9 +65: Time: 0.010 0.005 198.9 65: (ns/day) (hour/ns) -65: Performance: 11.259 2.132 +65: Performance: 52.533 0.457 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266713,10 +266146,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.045 0.023 198.7 +65: Time: 0.018 0.009 199.3 65: (ns/day) (hour/ns) -65: Performance: 19.090 1.257 -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (106 ms) +65: Performance: 48.529 0.495 +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithMissingCheckpointFile (22 ms) 65: [ RUN ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266728,7 +266161,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266742,7 +266175,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -1589249 +65: Setting the LD random seed to -40894489 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266763,9 +266196,9 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.048 0.024 198.9 +65: Time: 0.009 0.005 198.7 65: (ns/day) (hour/ns) -65: Performance: 10.795 2.223 +65: Performance: 55.824 0.430 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 65: Input file: @@ -266785,7 +266218,7 @@ 65: Run end step 4 65: Run end time 0.004 ps 65: -65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (48 ms) +65: [ OK ] MdrunTerminationTest.CheckpointRestartWorksEvenWithAppendAndMissingCheckpointFile (10 ms) 65: [ RUN ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles 65: Generating 1-4 interactions: fudge = 0.5 65: Number of degrees of freedom in T-Coupling group System is 9.00 @@ -266797,7 +266230,7 @@ 65: 65: 65: There was 1 NOTE -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266811,7 +266244,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc2' 65: 2 steps, 0.0 ps. -65: Setting the LD random seed to -281092099 +65: Setting the LD random seed to -134358145 65: 65: Generated 3 of the 3 non-bonded parameter combinations 65: @@ -266832,12 +266265,12 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.048 0.024 199.2 +65: Time: 0.012 0.006 199.1 65: (ns/day) (hour/ns) -65: Performance: 10.738 2.235 +65: Performance: 43.481 0.552 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Setting nsteps to 4 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunTerminationTest_RunWithNoAppendCreatesPartFiles.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 10 to 50, rlist from 1.032 to 1.21 65: @@ -266872,11 +266305,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.046 0.023 198.6 +65: Time: 0.011 0.006 199.4 65: (ns/day) (hour/ns) -65: Performance: 11.224 2.138 -65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (94 ms) -65: [----------] 6 tests from MdrunTerminationTest (877 ms total) +65: Performance: 45.712 0.525 +65: [ OK ] MdrunTerminationTest.RunWithNoAppendCreatesPartFiles (19 ms) +65: [----------] 6 tests from MdrunTerminationTest (6520 ms total) 65: 65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 @@ -266906,7 +266339,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -266938,13 +266371,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.120 0.060 199.4 +65: Time: 0.158 0.079 199.9 65: (ns/day) (hour/ns) -65: Performance: 24.399 0.984 +65: Performance: 18.623 1.289 65: trr version: GMX_trn_file (single precision) 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (97 ms) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/0 (83 ms) 65: [ RUN ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1_input.mdp]: @@ -266972,7 +266405,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CheckpointCoordinatesAreSane_CheckpointCoordinatesSanityChecks_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267004,13 +266437,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.049 0.025 199.4 +65: Time: 0.017 0.009 199.4 65: (ns/day) (hour/ns) -65: Performance: 59.805 0.401 +65: Performance: 172.185 0.139 65: 65: -65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (48 ms) -65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (146 ms total) +65: [ OK ] CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks.WithinTolerances/1 (14 ms) +65: [----------] 2 tests from CheckpointCoordinatesAreSane/CheckpointCoordinatesSanityChecks (97 ms total) 65: 65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -267050,7 +266483,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267093,10 +266526,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.077 0.039 199.5 +65: Time: 0.024 0.012 199.5 65: (ns/day) (hour/ns) -65: Performance: 38.121 0.630 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 121.985 0.197 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267113,10 +266546,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.032 199.4 +65: Time: 0.031 0.015 199.6 65: (ns/day) (hour/ns) -65: Performance: 24.049 0.998 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 50.757 0.473 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267132,16 +266565,14 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.167 0.083 199.6 +65: Time: 0.055 0.027 199.7 65: (ns/day) (hour/ns) -65: Performance: 9.317 2.576 +65: Performance: 28.484 0.843 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (229 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (67 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -267179,7 +266610,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267222,10 +266653,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.088 0.044 199.6 +65: Time: 0.018 0.009 199.3 65: (ns/day) (hour/ns) -65: Performance: 33.234 0.722 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 163.091 0.147 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267242,10 +266673,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.202 0.101 199.7 +65: Time: 0.029 0.015 199.5 65: (ns/day) (hour/ns) -65: Performance: 7.696 3.118 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 53.458 0.449 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267262,13 +266693,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.186 0.093 199.6 +65: Time: 0.018 0.009 199.0 65: (ns/day) (hour/ns) -65: Performance: 8.359 2.871 +65: Performance: 84.652 0.284 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (284 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (45 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -267306,7 +266737,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267348,13 +266779,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.4 +65: Time: 0.027 0.013 199.6 65: (ns/day) (hour/ns) -65: Performance: 58.037 0.414 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 109.572 0.219 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267371,10 +266800,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.041 0.021 199.4 +65: Time: 0.021 0.010 199.6 65: (ns/day) (hour/ns) -65: Performance: 37.926 0.633 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 75.240 0.319 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267390,16 +266819,14 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.176 0.088 199.7 +65: Time: 0.019 0.010 199.3 65: (ns/day) (hour/ns) -65: Performance: 8.821 2.721 +65: Performance: 80.491 0.298 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (200 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (46 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -267437,7 +266864,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267480,10 +266907,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.104 0.052 199.7 +65: Time: 0.028 0.014 199.7 65: (ns/day) (hour/ns) -65: Performance: 28.333 0.847 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 105.678 0.227 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267500,10 +266927,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.164 0.082 199.8 +65: Time: 0.024 0.012 199.7 65: (ns/day) (hour/ns) -65: Performance: 9.481 2.531 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 63.493 0.378 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -267520,13 +266947,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.087 0.044 199.4 +65: Time: 0.021 0.011 199.3 65: (ns/day) (hour/ns) -65: Performance: 17.724 1.354 +65: Performance: 73.796 0.325 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (307 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (51 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -267554,7 +266981,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267596,10 +267023,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.273 0.137 199.8 +65: Time: 0.015 0.008 199.3 65: (ns/day) (hour/ns) -65: Performance: 10.741 2.234 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 190.394 0.126 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267614,13 +267041,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.241 0.121 199.7 +65: Time: 0.026 0.013 199.6 65: (ns/day) (hour/ns) -65: Performance: 6.434 3.730 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 60.362 0.398 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267636,13 +267061,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.120 0.060 199.4 +65: Time: 0.025 0.013 199.4 65: (ns/day) (hour/ns) -65: Performance: 12.898 1.861 +65: Performance: 61.409 0.391 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (379 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (48 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -267670,7 +267095,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -267714,10 +267139,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.206 0.103 199.6 +65: Time: 0.019 0.010 199.2 65: (ns/day) (hour/ns) -65: Performance: 14.230 1.687 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 152.872 0.157 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -267735,10 +267160,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.153 0.077 199.6 +65: Time: 0.018 0.009 199.4 65: (ns/day) (hour/ns) -65: Performance: 10.144 2.366 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 84.840 0.283 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.709 to 0.733 65: @@ -267756,13 +267181,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.087 0.044 199.5 +65: Time: 0.016 0.008 199.1 65: (ns/day) (hour/ns) -65: Performance: 17.837 1.346 +65: Performance: 97.410 0.246 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (271 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (39 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -267790,7 +267215,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267831,14 +267256,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 45 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.320 0.160 199.8 +65: Time: 0.015 0.007 199.3 65: (ns/day) (hour/ns) -65: Performance: 9.165 2.619 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 197.563 0.121 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267853,13 +267275,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.506 0.253 199.9 +65: Time: 0.017 0.008 199.4 65: (ns/day) (hour/ns) -65: Performance: 3.070 7.818 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 92.546 0.259 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -267875,13 +267295,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.082 0.041 199.6 +65: Time: 0.017 0.009 199.4 65: (ns/day) (hour/ns) -65: Performance: 18.911 1.269 +65: Performance: 89.725 0.267 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (693 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (37 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -267909,7 +267329,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -267953,10 +267373,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.142 0.071 199.4 +65: Time: 0.037 0.018 199.6 65: (ns/day) (hour/ns) -65: Performance: 20.698 1.160 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 80.279 0.299 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -267974,10 +267394,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.446 0.223 199.8 +65: Time: 0.018 0.009 199.4 65: (ns/day) (hour/ns) -65: Performance: 3.480 6.896 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 85.003 0.282 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -267995,13 +267415,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.680 0.840 199.9 +65: Time: 0.022 0.011 199.5 65: (ns/day) (hour/ns) -65: Performance: 0.925 25.938 +65: Performance: 71.280 0.337 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (1423 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (54 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_input.mdp]: @@ -268055,7 +267475,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268102,10 +267522,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.058 0.029 199.1 +65: Time: 0.019 0.010 199.0 65: (ns/day) (hour/ns) -65: Performance: 50.466 0.476 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 152.166 0.158 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268122,10 +267542,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.067 0.034 199.4 +65: Time: 0.017 0.008 199.1 65: (ns/day) (hour/ns) -65: Performance: 23.170 1.036 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 93.058 0.258 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268142,13 +267562,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.141 0.071 199.3 +65: Time: 0.017 0.008 199.3 65: (ns/day) (hour/ns) -65: Performance: 10.990 2.184 +65: Performance: 91.558 0.262 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_8_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (287 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/8 (41 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_input.mdp]: @@ -268202,7 +267622,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268249,10 +267669,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.120 0.060 199.3 +65: Time: 0.016 0.008 199.3 65: (ns/day) (hour/ns) -65: Performance: 24.327 0.987 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 184.653 0.130 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268269,10 +267689,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.148 0.074 199.8 +65: Time: 0.020 0.010 199.4 65: (ns/day) (hour/ns) -65: Performance: 10.523 2.281 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 77.465 0.310 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268288,17 +267708,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 50 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.162 0.081 199.8 +65: Time: 0.320 0.160 199.9 65: (ns/day) (hour/ns) -65: Performance: 9.595 2.501 +65: Performance: 4.864 4.934 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_9_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (452 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/9 (192 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_input.mdp]: @@ -268352,7 +267769,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268399,10 +267816,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.032 199.4 +65: Time: 0.020 0.010 199.5 65: (ns/day) (hour/ns) -65: Performance: 45.813 0.524 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 148.152 0.162 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268418,14 +267835,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 20 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.083 0.042 199.6 +65: Time: 0.020 0.010 199.7 65: (ns/day) (hour/ns) -65: Performance: 18.645 1.287 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 78.135 0.307 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268441,17 +267855,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 13 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.095 0.048 199.6 +65: Time: 0.019 0.009 199.3 65: (ns/day) (hour/ns) -65: Performance: 16.340 1.469 +65: Performance: 81.887 0.293 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_10_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (217 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/10 (43 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_input.mdp]: @@ -268505,7 +267916,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268551,14 +267962,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 26 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.063 0.031 199.5 +65: Time: 0.023 0.012 199.7 65: (ns/day) (hour/ns) -65: Performance: 46.656 0.514 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 126.686 0.189 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268575,10 +267983,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.050 0.025 199.3 +65: Time: 0.021 0.010 199.7 65: (ns/day) (hour/ns) -65: Performance: 30.799 0.779 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 74.664 0.321 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -268595,13 +268003,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.032 0.016 198.2 +65: Time: 0.017 0.009 199.5 65: (ns/day) (hour/ns) -65: Performance: 48.232 0.498 +65: Performance: 89.582 0.268 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_11_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (134 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/11 (43 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_input.mdp]: @@ -268643,7 +268051,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268689,10 +268097,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.318 0.159 199.8 +65: Time: 0.447 0.224 200.0 65: (ns/day) (hour/ns) -65: Performance: 9.213 2.605 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 6.571 3.652 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268708,10 +268116,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.560 1.280 200.0 +65: Time: 0.021 0.010 199.0 65: (ns/day) (hour/ns) -65: Performance: 0.607 39.512 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 74.162 0.324 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268727,13 +268135,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.239 0.120 199.7 +65: Time: 0.021 0.010 199.4 65: (ns/day) (hour/ns) -65: Performance: 6.489 3.699 +65: Performance: 75.299 0.319 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_12_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (1755 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/12 (261 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_input.mdp]: @@ -268775,7 +268183,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -268823,10 +268231,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.133 0.067 199.5 +65: Time: 0.017 0.008 199.3 65: (ns/day) (hour/ns) -65: Performance: 21.983 1.092 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 172.880 0.139 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -268844,10 +268252,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.077 0.039 199.2 +65: Time: 0.026 0.013 199.5 65: (ns/day) (hour/ns) -65: Performance: 20.063 1.196 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 60.506 0.397 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.73 to 0.811 65: @@ -268865,13 +268273,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.108 0.054 199.5 +65: Time: 0.029 0.015 199.6 65: (ns/day) (hour/ns) -65: Performance: 14.392 1.668 +65: Performance: 53.325 0.450 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_13_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (271 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/13 (63 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_input.mdp]: @@ -268913,7 +268321,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268959,10 +268367,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.064 0.032 199.5 +65: Time: 0.017 0.009 199.4 65: (ns/day) (hour/ns) -65: Performance: 45.698 0.525 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 170.573 0.141 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268978,10 +268386,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.057 0.028 199.4 +65: Time: 0.020 0.010 199.5 65: (ns/day) (hour/ns) -65: Performance: 27.310 0.879 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 77.102 0.311 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -268997,13 +268405,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.072 0.036 199.5 +65: Time: 0.017 0.008 199.4 65: (ns/day) (hour/ns) -65: Performance: 21.559 1.113 +65: Performance: 91.886 0.261 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_14_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (152 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/14 (40 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_input.mdp]: @@ -269045,7 +268453,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -269093,10 +268501,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.096 0.048 199.5 +65: Time: 0.021 0.011 199.3 65: (ns/day) (hour/ns) -65: Performance: 30.384 0.790 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 138.161 0.174 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -269114,10 +268522,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.088 0.044 199.2 +65: Time: 0.024 0.012 199.6 65: (ns/day) (hour/ns) -65: Performance: 17.543 1.368 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 63.832 0.376 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.752 to 0.89 65: @@ -269135,13 +268543,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.094 0.047 199.3 +65: Time: 0.018 0.009 199.4 65: (ns/day) (hour/ns) -65: Performance: 16.471 1.457 +65: Performance: 88.106 0.272 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_15_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (199 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/15 (43 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_input.mdp]: @@ -269219,7 +268627,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269288,10 +268696,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.190 0.095 199.7 +65: Time: 0.018 0.009 199.1 65: (ns/day) (hour/ns) -65: Performance: 15.458 1.553 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 163.151 0.147 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269310,10 +268718,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.308 0.154 199.9 +65: Time: 0.016 0.008 199.0 65: (ns/day) (hour/ns) -65: Performance: 5.048 4.755 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 99.266 0.242 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269332,13 +268740,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.072 0.036 199.1 +65: Time: 0.022 0.011 199.2 65: (ns/day) (hour/ns) -65: Performance: 21.442 1.119 +65: Performance: 71.825 0.334 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_16_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (372 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/16 (55 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_input.mdp]: @@ -269416,7 +268824,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269485,10 +268893,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.073 0.037 199.5 +65: Time: 0.022 0.011 199.3 65: (ns/day) (hour/ns) -65: Performance: 40.210 0.597 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 132.361 0.181 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269506,13 +268914,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 9.418 4.709 200.0 +65: Time: 0.023 0.011 199.3 65: (ns/day) (hour/ns) -65: Performance: 0.165 145.343 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 67.773 0.354 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269531,13 +268937,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.070 0.035 198.9 +65: Time: 0.020 0.010 199.2 65: (ns/day) (hour/ns) -65: Performance: 21.988 1.092 +65: Performance: 78.509 0.306 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_17_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (4935 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/17 (57 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_input.mdp]: @@ -269615,7 +269021,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269684,10 +269090,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.108 0.054 199.4 +65: Time: 0.022 0.011 199.2 65: (ns/day) (hour/ns) -65: Performance: 27.192 0.883 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 134.273 0.179 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269706,10 +269112,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.042 0.021 199.0 +65: Time: 0.023 0.012 199.3 65: (ns/day) (hour/ns) -65: Performance: 37.169 0.646 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 66.806 0.359 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269728,13 +269134,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.140 0.070 199.5 +65: Time: 0.021 0.011 199.2 65: (ns/day) (hour/ns) -65: Performance: 11.063 2.169 +65: Performance: 73.452 0.327 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_18_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (272 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/18 (59 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_input.mdp]: @@ -269812,7 +269218,7 @@ 65: 65: 65: There were 6 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269881,10 +269287,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.117 0.059 199.6 +65: Time: 0.021 0.011 199.2 65: (ns/day) (hour/ns) -65: Performance: 25.010 0.960 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 138.956 0.173 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269903,10 +269309,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.146 0.073 199.7 +65: Time: 0.020 0.010 199.2 65: (ns/day) (hour/ns) -65: Performance: 10.600 2.264 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 78.969 0.304 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Update groups can not be used for this system because an incompatible virtual site type is used @@ -269925,13 +269331,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.208 0.104 199.8 +65: Time: 0.019 0.009 198.8 65: (ns/day) (hour/ns) -65: Performance: 7.475 3.211 +65: Performance: 82.309 0.292 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_19_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (358 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/19 (55 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_input.mdp]: @@ -269997,7 +269403,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -270064,14 +269470,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 43 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.135 0.068 199.3 +65: Time: 0.021 0.010 199.3 65: (ns/day) (hour/ns) -65: Performance: 21.729 1.104 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 141.017 0.170 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -270089,10 +269492,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.319 0.160 199.8 +65: Time: 0.023 0.012 199.4 65: (ns/day) (hour/ns) -65: Performance: 4.864 4.934 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 66.286 0.362 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -270110,13 +269513,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.247 0.123 199.7 +65: Time: 0.020 0.010 199.1 65: (ns/day) (hour/ns) -65: Performance: 6.297 3.811 +65: Performance: 78.106 0.307 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_20_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (765 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/20 (80 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_input.mdp]: @@ -270182,7 +269585,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -270252,10 +269655,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.235 0.118 199.7 +65: Time: 0.593 0.296 200.0 65: (ns/day) (hour/ns) -65: Performance: 12.478 1.923 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 4.954 4.845 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -270275,10 +269678,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 8.017 4.008 200.0 +65: Time: 0.020 0.010 199.2 65: (ns/day) (hour/ns) -65: Performance: 0.194 123.719 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 78.885 0.304 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 80, rlist from 0.741 to 0.841 65: @@ -270298,13 +269701,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.131 0.066 199.5 +65: Time: 0.024 0.012 199.4 65: (ns/day) (hour/ns) -65: Performance: 11.844 2.026 +65: Performance: 64.688 0.371 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_21_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (5488 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/21 (445 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_input.mdp]: @@ -270370,7 +269773,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -270438,10 +269841,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.208 0.104 199.6 +65: Time: 0.022 0.011 199.3 65: (ns/day) (hour/ns) -65: Performance: 14.099 1.702 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 131.292 0.183 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -270459,10 +269862,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.165 0.083 199.6 +65: Time: 0.026 0.013 199.5 65: (ns/day) (hour/ns) -65: Performance: 9.379 2.559 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 59.590 0.403 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Update groups can not be used for this system because an incompatible virtual site type is used 65: @@ -270480,13 +269883,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.215 0.108 199.7 +65: Time: 0.023 0.012 199.3 65: (ns/day) (hour/ns) -65: Performance: 7.230 3.319 +65: Performance: 66.944 0.359 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_22_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (784 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/22 (80 ms) 65: [ RUN ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_input.mdp]: @@ -270552,7 +269955,7 @@ 65: 65: 65: There were 5 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -270622,10 +270025,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.100 0.050 199.6 +65: Time: 0.025 0.013 199.4 65: (ns/day) (hour/ns) -65: Performance: 29.229 0.821 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 116.495 0.206 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -270645,10 +270048,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.093 0.047 199.6 +65: Time: 0.021 0.010 199.3 65: (ns/day) (hour/ns) -65: Performance: 16.624 1.444 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 74.373 0.323 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 25, rlist from 0.724 to 0.793 65: @@ -270668,14 +270071,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.159 0.080 199.5 +65: Time: 0.023 0.012 199.2 65: (ns/day) (hour/ns) -65: Performance: 9.765 2.458 +65: Performance: 66.813 0.359 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegrators_MdrunNoAppendContinuationIsExact_WithinTolerances_23_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (511 ms) -65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (20750 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegrators/MdrunNoAppendContinuationIsExact.WithinTolerances/23 (97 ms) +65: [----------] 24 tests from NormalIntegrators/MdrunNoAppendContinuationIsExact (2052 ms total) 65: 65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -270731,7 +270134,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270789,14 +270192,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 22 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.723 0.361 199.9 +65: Time: 0.056 0.028 199.6 65: (ns/day) (hour/ns) -65: Performance: 4.063 5.906 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 52.524 0.457 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270813,10 +270213,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.165 0.084 198.1 +65: Time: 0.027 0.014 198.9 65: (ns/day) (hour/ns) -65: Performance: 9.308 2.578 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 57.384 0.418 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270833,13 +270233,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.082 0.041 199.2 +65: Time: 0.027 0.014 199.2 65: (ns/day) (hour/ns) -65: Performance: 18.851 1.273 +65: Performance: 56.808 0.422 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (955 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (79 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -270893,7 +270293,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270952,10 +270352,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.117 0.059 199.3 +65: Time: 0.021 0.011 199.1 65: (ns/day) (hour/ns) -65: Performance: 24.980 0.961 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 138.198 0.174 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270972,10 +270372,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.118 0.060 197.6 +65: Time: 0.022 0.011 198.7 65: (ns/day) (hour/ns) -65: Performance: 12.992 1.847 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 68.969 0.348 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -270992,13 +270392,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.089 0.045 199.4 +65: Time: 0.024 0.012 198.9 65: (ns/day) (hour/ns) -65: Performance: 17.384 1.381 +65: Performance: 65.264 0.368 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (303 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (55 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -271052,7 +270452,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271110,13 +270510,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.128 0.064 199.8 +65: Time: 0.030 0.015 199.6 65: (ns/day) (hour/ns) -65: Performance: 22.848 1.050 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 99.102 0.242 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271133,10 +270531,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.097 0.049 199.7 +65: Time: 0.037 0.018 199.7 65: (ns/day) (hour/ns) -65: Performance: 15.973 1.503 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 42.529 0.564 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271153,13 +270551,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.129 0.065 199.2 +65: Time: 0.047 0.023 199.6 65: (ns/day) (hour/ns) -65: Performance: 11.964 2.006 +65: Performance: 33.157 0.724 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (321 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (81 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -271213,7 +270611,7 @@ 65: 65: 65: There were 4 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271271,14 +270669,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 18 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.248 0.124 199.9 +65: Time: 0.040 0.020 199.7 65: (ns/day) (hour/ns) -65: Performance: 11.853 2.025 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 74.143 0.324 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271294,14 +270689,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 11 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.224 0.112 199.9 +65: Time: 0.033 0.017 199.7 65: (ns/day) (hour/ns) -65: Performance: 6.939 3.459 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 47.025 0.510 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -271318,13 +270710,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.359 0.180 199.7 +65: Time: 0.024 0.012 199.2 65: (ns/day) (hour/ns) -65: Performance: 4.332 5.541 +65: Performance: 63.746 0.376 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (550 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (74 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -271366,7 +270758,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271423,14 +270815,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 20 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.124 0.062 199.4 +65: Time: 0.023 0.012 199.2 65: (ns/day) (hour/ns) -65: Performance: 23.593 1.017 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 124.890 0.192 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271446,10 +270835,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.443 0.222 199.6 +65: Time: 0.020 0.010 198.6 65: (ns/day) (hour/ns) -65: Performance: 3.501 6.855 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 75.489 0.318 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271465,13 +270854,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.133 0.067 199.3 +65: Time: 0.025 0.012 199.2 65: (ns/day) (hour/ns) -65: Performance: 11.637 2.062 +65: Performance: 62.497 0.384 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (694 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (72 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -271513,7 +270902,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -271573,10 +270962,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.094 0.047 199.3 +65: Time: 0.020 0.010 199.0 65: (ns/day) (hour/ns) -65: Performance: 31.037 0.773 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 143.848 0.167 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -271594,10 +270983,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.094 0.048 196.9 +65: Time: 0.020 0.010 198.5 65: (ns/day) (hour/ns) -65: Performance: 16.215 1.480 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 79.005 0.304 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.728 to 0.806 65: @@ -271615,13 +271004,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.033 0.017 198.6 +65: Time: 0.034 0.017 199.1 65: (ns/day) (hour/ns) -65: Performance: 46.524 0.516 +65: Performance: 45.080 0.532 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (417 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (145 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -271663,7 +271052,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271721,10 +271110,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.062 0.031 199.1 +65: Time: 0.029 0.014 199.3 65: (ns/day) (hour/ns) -65: Performance: 46.864 0.512 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 101.524 0.236 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271740,10 +271129,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.033 196.0 +65: Time: 0.024 0.012 198.4 65: (ns/day) (hour/ns) -65: Performance: 23.353 1.028 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 65.480 0.367 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271759,13 +271148,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.068 0.034 199.1 +65: Time: 0.025 0.012 199.3 65: (ns/day) (hour/ns) -65: Performance: 22.736 1.056 +65: Performance: 63.102 0.380 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (301 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (76 ms) 65: [ RUN ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -271807,7 +271196,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -271866,13 +271255,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.319 0.160 199.7 +65: Time: 0.020 0.010 199.1 65: (ns/day) (hour/ns) -65: Performance: 9.194 2.610 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 148.066 0.162 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -271890,10 +271277,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.098 0.049 198.5 +65: Time: 0.018 0.009 198.5 65: (ns/day) (hour/ns) -65: Performance: 15.739 1.525 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 83.656 0.287 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 20, rlist from 0.749 to 0.843 65: @@ -271911,14 +271298,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.096 0.048 199.2 +65: Time: 0.015 0.008 198.7 65: (ns/day) (hour/ns) -65: Performance: 16.103 1.490 +65: Performance: 99.871 0.240 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalIntegratorsWithFEP_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (573 ms) -65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (4118 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (66 ms) +65: [----------] 8 tests from NormalIntegratorsWithFEP/MdrunNoAppendContinuationIsExact (652 ms total) 65: 65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -271948,7 +271335,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -271990,10 +271377,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.101 0.051 199.4 +65: Time: 0.143 0.072 199.9 65: (ns/day) (hour/ns) -65: Performance: 28.964 0.829 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 20.474 1.172 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272009,10 +271396,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.091 0.046 199.5 +65: Time: 0.018 0.009 199.3 65: (ns/day) (hour/ns) -65: Performance: 16.990 1.413 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 87.517 0.274 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272028,13 +271415,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.198 0.099 199.6 +65: Time: 0.015 0.008 199.2 65: (ns/day) (hour/ns) -65: Performance: 7.839 3.061 +65: Performance: 103.605 0.232 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (273 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (294 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -272062,7 +271449,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272105,13 +271492,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.144 0.072 199.4 +65: Time: 0.016 0.008 199.3 65: (ns/day) (hour/ns) -65: Performance: 20.298 1.182 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 180.351 0.133 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272129,10 +271514,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.096 0.048 199.4 +65: Time: 0.020 0.010 199.4 65: (ns/day) (hour/ns) -65: Performance: 16.154 1.486 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 76.557 0.313 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272150,13 +271535,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.065 0.033 199.4 +65: Time: 0.018 0.009 199.3 65: (ns/day) (hour/ns) -65: Performance: 23.908 1.004 +65: Performance: 86.911 0.276 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (413 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (38 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -272194,7 +271579,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272236,10 +271621,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.215 0.108 199.5 +65: Time: 0.018 0.009 199.4 65: (ns/day) (hour/ns) -65: Performance: 13.662 1.757 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 160.486 0.150 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272255,10 +271640,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.094 0.047 199.3 +65: Time: 0.026 0.013 199.5 65: (ns/day) (hour/ns) -65: Performance: 16.498 1.455 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 58.669 0.409 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272274,13 +271659,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.069 0.035 199.5 +65: Time: 0.015 0.007 199.2 65: (ns/day) (hour/ns) -65: Performance: 22.364 1.073 +65: Performance: 104.733 0.229 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (353 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (42 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -272318,7 +271703,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272362,10 +271747,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.150 0.075 199.6 +65: Time: 0.021 0.011 199.4 65: (ns/day) (hour/ns) -65: Performance: 19.508 1.230 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 139.547 0.172 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272382,13 +271767,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.334 0.167 199.7 +65: Time: 0.022 0.011 199.5 65: (ns/day) (hour/ns) -65: Performance: 4.646 5.165 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 70.487 0.340 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272405,17 +271788,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 23 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.568 0.284 199.9 +65: Time: 0.017 0.008 199.3 65: (ns/day) (hour/ns) -65: Performance: 2.736 8.772 +65: Performance: 91.839 0.261 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (709 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (43 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -272443,7 +271823,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272485,10 +271865,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.088 0.044 199.6 +65: Time: 0.025 0.013 199.7 65: (ns/day) (hour/ns) -65: Performance: 33.193 0.723 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 116.826 0.205 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272503,14 +271883,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 20 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.122 0.061 199.3 +65: Time: 0.027 0.014 199.7 65: (ns/day) (hour/ns) -65: Performance: 12.736 1.884 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 57.022 0.421 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272525,17 +271902,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 35 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.209 0.105 199.7 +65: Time: 0.083 0.042 199.9 65: (ns/day) (hour/ns) -65: Performance: 7.436 3.228 +65: Performance: 18.735 1.281 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (372 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (84 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -272563,7 +271937,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272607,10 +271981,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.177 0.089 199.7 +65: Time: 0.043 0.022 199.8 65: (ns/day) (hour/ns) -65: Performance: 16.596 1.446 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 67.779 0.354 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272628,10 +272002,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.122 0.061 199.6 +65: Time: 0.027 0.013 199.7 65: (ns/day) (hour/ns) -65: Performance: 12.764 1.880 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 57.807 0.415 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272649,13 +272023,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.128 0.064 199.5 +65: Time: 0.023 0.011 199.5 65: (ns/day) (hour/ns) -65: Performance: 12.147 1.976 +65: Performance: 68.689 0.349 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (416 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (62 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_input.mdp]: @@ -272683,7 +272057,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272724,14 +272098,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 32 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.153 0.076 199.8 +65: Time: 0.022 0.011 199.7 65: (ns/day) (hour/ns) -65: Performance: 19.200 1.250 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 132.034 0.182 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272746,14 +272117,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 27 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.152 0.076 199.8 +65: Time: 0.069 0.035 199.9 65: (ns/day) (hour/ns) -65: Performance: 10.229 2.346 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 22.523 1.066 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -272768,17 +272136,14 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 37 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.194 0.097 199.6 +65: Time: 0.023 0.012 199.5 65: (ns/day) (hour/ns) -65: Performance: 7.989 3.004 +65: Performance: 66.486 0.361 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_6_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (391 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (68 ms) 65: [ RUN ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_input.mdp]: @@ -272806,7 +272171,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272850,10 +272215,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.096 0.048 199.6 +65: Time: 0.019 0.010 199.6 65: (ns/day) (hour/ns) -65: Performance: 30.416 0.789 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 152.354 0.158 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272871,10 +272236,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.112 0.056 199.6 +65: Time: 0.017 0.009 199.6 65: (ns/day) (hour/ns) -65: Performance: 13.858 1.732 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 88.949 0.270 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Changing nstlist from 8 to 100, rlist from 0.702 to 0.738 65: @@ -272892,14 +272257,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.430 0.215 199.9 +65: Time: 0.026 0.013 199.6 65: (ns/day) (hour/ns) -65: Performance: 3.613 6.642 +65: Performance: 59.064 0.406 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NVT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (435 ms) -65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (3366 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NVT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (42 ms) +65: [----------] 8 tests from NVT/MdrunNoAppendContinuationIsExact (675 ms total) 65: 65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -272939,7 +272304,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -272982,10 +272347,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.175 0.087 199.5 +65: Time: 0.021 0.010 199.4 65: (ns/day) (hour/ns) -65: Performance: 16.789 1.429 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 140.791 0.170 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273001,14 +272366,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 11 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.225 0.113 199.7 +65: Time: 0.021 0.010 199.4 65: (ns/day) (hour/ns) -65: Performance: 6.907 3.475 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 75.620 0.317 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273025,13 +272387,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.056 0.028 199.3 +65: Time: 0.016 0.008 199.2 65: (ns/day) (hour/ns) -65: Performance: 27.459 0.874 +65: Performance: 94.745 0.253 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (410 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (41 ms) 65: [ RUN ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -273069,7 +272431,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273111,13 +272473,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.513 0.257 199.9 +65: Time: 0.033 0.016 199.7 65: (ns/day) (hour/ns) -65: Performance: 5.726 4.191 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 89.256 0.269 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273134,10 +272494,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.905 1.453 200.0 +65: Time: 0.021 0.010 199.6 65: (ns/day) (hour/ns) -65: Performance: 0.535 44.836 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 75.234 0.319 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -273153,18 +272513,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 21 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 1.008 0.504 199.9 +65: Time: 0.032 0.016 199.7 65: (ns/day) (hour/ns) -65: Performance: 1.542 15.561 +65: Performance: 48.764 0.492 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPH_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (2443 ms) -65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (2853 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPH/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (53 ms) +65: [----------] 2 tests from NPH/MdrunNoAppendContinuationIsExact (95 ms total) 65: 65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -273194,7 +272551,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273236,10 +272593,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.183 0.092 199.6 +65: Time: 0.019 0.010 199.3 65: (ns/day) (hour/ns) -65: Performance: 16.042 1.496 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 151.668 0.158 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273255,10 +272612,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.283 0.142 199.9 +65: Time: 0.022 0.011 199.4 65: (ns/day) (hour/ns) -65: Performance: 5.490 4.372 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 69.700 0.344 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273274,13 +272631,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.112 0.056 199.4 +65: Time: 0.016 0.008 199.2 65: (ns/day) (hour/ns) -65: Performance: 13.839 1.734 +65: Performance: 98.770 0.243 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (386 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (41 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -273308,7 +272665,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273350,10 +272707,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.062 0.031 199.1 +65: Time: 0.017 0.009 199.3 65: (ns/day) (hour/ns) -65: Performance: 47.087 0.510 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 169.485 0.142 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273369,10 +272726,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.153 0.077 199.5 +65: Time: 0.016 0.008 199.2 65: (ns/day) (hour/ns) -65: Performance: 10.120 2.371 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 98.137 0.245 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273388,13 +272745,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.066 0.033 199.3 +65: Time: 0.020 0.010 199.4 65: (ns/day) (hour/ns) -65: Performance: 23.488 1.022 +65: Performance: 77.202 0.311 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (193 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (38 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_input.mdp]: @@ -273432,7 +272789,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273474,10 +272831,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.174 0.087 199.4 +65: Time: 0.015 0.007 199.2 65: (ns/day) (hour/ns) -65: Performance: 16.820 1.427 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 196.535 0.122 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273493,10 +272850,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.118 0.059 199.2 +65: Time: 0.020 0.010 199.3 65: (ns/day) (hour/ns) -65: Performance: 13.164 1.823 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 79.411 0.302 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273512,13 +272869,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.152 0.076 199.6 +65: Time: 0.018 0.009 199.3 65: (ns/day) (hour/ns) -65: Performance: 10.208 2.351 +65: Performance: 87.601 0.274 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_2_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (439 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/2 (40 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_input.mdp]: @@ -273556,7 +272913,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273598,10 +272955,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.208 0.104 199.6 +65: Time: 0.016 0.008 199.2 65: (ns/day) (hour/ns) -65: Performance: 14.101 1.702 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 181.359 0.132 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273617,10 +272974,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.084 0.042 199.1 +65: Time: 0.023 0.011 199.4 65: (ns/day) (hour/ns) -65: Performance: 18.530 1.295 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 67.657 0.355 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273635,16 +272992,14 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 2.560 1.280 200.0 +65: Time: 0.022 0.011 199.4 65: (ns/day) (hour/ns) -65: Performance: 0.607 39.519 +65: Performance: 70.348 0.341 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_3_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (1591 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/3 (39 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_input.mdp]: @@ -273672,7 +273027,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273714,10 +273069,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.082 0.041 199.4 +65: Time: 0.051 0.026 199.8 65: (ns/day) (hour/ns) -65: Performance: 35.939 0.668 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 57.138 0.420 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273733,10 +273088,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.097 0.048 199.6 +65: Time: 0.026 0.013 199.7 65: (ns/day) (hour/ns) -65: Performance: 16.051 1.495 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 58.831 0.408 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273752,13 +273107,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.117 0.059 199.5 +65: Time: 0.024 0.012 199.2 65: (ns/day) (hour/ns) -65: Performance: 13.218 1.816 +65: Performance: 65.054 0.369 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_4_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (236 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/4 (63 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_input.mdp]: @@ -273786,7 +273141,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273827,14 +273182,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 38 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.256 0.128 199.8 +65: Time: 0.031 0.015 199.7 65: (ns/day) (hour/ns) -65: Performance: 11.468 2.093 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 95.679 0.251 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273850,10 +273202,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.097 0.049 199.6 +65: Time: 0.022 0.011 199.6 65: (ns/day) (hour/ns) -65: Performance: 15.972 1.503 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 69.460 0.346 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273869,13 +273221,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.095 0.048 199.5 +65: Time: 0.021 0.011 199.4 65: (ns/day) (hour/ns) -65: Performance: 16.328 1.470 +65: Performance: 73.440 0.327 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_5_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (320 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/5 (49 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 65: [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/6 (0 ms) 65: [ RUN ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 @@ -273905,7 +273257,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273946,14 +273298,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 27 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.481 0.240 199.9 +65: Time: 0.020 0.010 199.6 65: (ns/day) (hour/ns) -65: Performance: 6.111 3.927 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 143.396 0.167 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273968,14 +273317,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 32 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.330 0.165 199.9 +65: Time: 0.025 0.013 199.7 65: (ns/day) (hour/ns) -65: Performance: 4.714 5.091 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 61.211 0.392 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -273990,18 +273336,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 38 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.313 0.157 199.8 +65: Time: 0.023 0.012 199.5 65: (ns/day) (hour/ns) -65: Performance: 4.965 4.834 +65: Performance: 66.144 0.363 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NPT_MdrunNoAppendContinuationIsExact_WithinTolerances_7_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (739 ms) -65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (3906 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] NPT/MdrunNoAppendContinuationIsExact.WithinTolerances/7 (45 ms) +65: [----------] 8 tests from NPT/MdrunNoAppendContinuationIsExact (319 ms total) 65: 65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact 65: [ RUN ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -274031,7 +273374,7 @@ 65: Number of degrees of freedom in T-Coupling group System is 33.00 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274072,14 +273415,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 25 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.520 0.260 199.9 +65: Time: 0.027 0.014 199.6 65: (ns/day) (hour/ns) -65: Performance: 5.650 4.248 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 107.763 0.223 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274094,14 +273434,11 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 47 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.273 0.136 199.8 +65: Time: 0.019 0.010 199.5 65: (ns/day) (hour/ns) -65: Performance: 5.698 4.212 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 80.382 0.299 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274116,18 +273453,15 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 28 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.461 0.231 199.9 +65: Time: 0.027 0.014 199.5 65: (ns/day) (hour/ns) -65: Performance: 3.371 7.120 +65: Performance: 57.482 0.418 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MTTK_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (722 ms) -65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (722 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] MTTK/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (48 ms) +65: [----------] 1 test from MTTK/MdrunNoAppendContinuationIsExact (48 ms total) 65: 65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -274181,7 +273515,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274228,10 +273562,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.251 0.125 199.8 +65: Time: 0.317 0.159 199.9 65: (ns/day) (hour/ns) -65: Performance: 11.708 2.050 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 9.255 2.593 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274248,10 +273582,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.090 0.045 199.5 +65: Time: 0.095 0.048 199.7 65: (ns/day) (hour/ns) -65: Performance: 17.242 1.392 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 16.296 1.473 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274268,13 +273602,13 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.311 0.156 199.7 +65: Time: 0.024 0.012 199.3 65: (ns/day) (hour/ns) -65: Performance: 4.993 4.806 +65: Performance: 64.199 0.374 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (466 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (376 ms) 65: [ RUN ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: @@ -274326,7 +273660,7 @@ 65: 2 3 5 1.112 nm 1.000 nm 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274373,10 +273707,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.159 0.080 199.7 +65: Time: 0.027 0.014 199.5 65: (ns/day) (hour/ns) -65: Performance: 18.390 1.305 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 106.871 0.225 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274393,10 +273727,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.081 0.041 199.5 +65: Time: 0.029 0.014 199.6 65: (ns/day) (hour/ns) -65: Performance: 19.104 1.256 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 54.455 0.441 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274412,21 +273746,19 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.164 0.082 199.6 +65: Time: 0.066 0.033 199.7 65: (ns/day) (hour/ns) -65: Performance: 9.473 2.534 +65: Performance: 23.376 1.027 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Pull_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (384 ms) -65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (850 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Pull/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (78 ms) +65: [----------] 2 tests from Pull/MdrunNoAppendContinuationIsExact (454 ms total) 65: 65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 -65: Setting the AWH bias MC random seed to -541198338 +65: Setting the AWH bias MC random seed to -1083703555 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -274457,7 +273789,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to -289410268 +65: Setting the AWH bias MC random seed to 1740635823 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -274488,7 +273820,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274538,10 +273870,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.135 0.068 199.3 +65: Time: 0.038 0.019 199.3 65: (ns/day) (hour/ns) -65: Performance: 21.626 1.110 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 77.879 0.308 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274557,10 +273889,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.167 0.084 199.4 +65: Time: 0.036 0.018 199.2 65: (ns/day) (hour/ns) -65: Performance: 9.269 2.589 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 43.242 0.555 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274575,19 +273907,16 @@ 65: 65: Writing final coordinates. 65: -65: NOTE: 26 % of the run time was spent in pair search, -65: you might want to increase nstlist (this has no effect on accuracy) -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.311 0.155 199.7 +65: Time: 0.040 0.020 199.3 65: (ns/day) (hour/ns) -65: Performance: 5.001 4.799 +65: Performance: 39.025 0.615 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (550 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (92 ms) 65: [ RUN ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 -65: Setting the AWH bias MC random seed to -671617793 +65: Setting the AWH bias MC random seed to -537559607 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -274618,7 +273947,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Setting the AWH bias MC random seed to 1509847031 +65: Setting the AWH bias MC random seed to -88354922 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_input.mdp]: 65: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -274649,7 +273978,7 @@ 65: 3 1 0 158.667 deg 0.000 deg 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274698,13 +274027,11 @@ 65: 65: Writing final coordinates. 65: -65: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.111 0.056 199.2 +65: Time: 0.036 0.018 199.1 65: (ns/day) (hour/ns) -65: Performance: 26.310 0.912 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 81.451 0.295 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274720,10 +274047,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.239 0.120 199.5 +65: Time: 0.036 0.018 198.8 65: (ns/day) (hour/ns) -65: Performance: 6.479 3.704 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 43.260 0.555 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274739,14 +274066,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.151 0.076 199.2 +65: Time: 0.036 0.018 198.8 65: (ns/day) (hour/ns) -65: Performance: 10.259 2.339 +65: Performance: 42.576 0.564 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Awh_MdrunNoAppendContinuationIsExact_WithinTolerances_1_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (572 ms) -65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (1122 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] Awh/MdrunNoAppendContinuationIsExact.WithinTolerances/1 (86 ms) +65: [----------] 2 tests from Awh/MdrunNoAppendContinuationIsExact (179 ms total) 65: 65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact 65: [ RUN ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 @@ -274782,7 +274109,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274840,10 +274167,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.256 0.128 199.9 +65: Time: 0.098 0.049 199.8 65: (ns/day) (hour/ns) -65: Performance: 11.450 2.096 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 29.824 0.805 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274859,10 +274186,10 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.155 0.078 199.7 +65: Time: 0.036 0.018 199.7 65: (ns/day) (hour/ns) -65: Performance: 10.016 2.396 -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Performance: 43.333 0.554 +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Using 1 MPI process 65: Using 2 OpenMP threads @@ -274878,14 +274205,14 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.114 0.057 199.3 +65: Time: 0.040 0.020 199.2 65: (ns/day) (hour/ns) -65: Performance: 13.544 1.772 +65: Performance: 38.284 0.627 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_secondpart.part0002.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_firstpart.edr as single precision energy file 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ExpandedEnsemble_MdrunNoAppendContinuationIsExact_WithinTolerances_0_full.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (636 ms) -65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (636 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Last energy frame read 2 time 0.008 Reading energy frame 0 time 0.008 Reading energy frame 1 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 2 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 2 time 0.016 [ OK ] ExpandedEnsemble/MdrunNoAppendContinuationIsExact.WithinTolerances/0 (123 ms) +65: [----------] 1 test from ExpandedEnsemble/MdrunNoAppendContinuationIsExact (123 ms total) 65: 65: [----------] 3 tests from Checking/InitialConstraintsTest 65: [ RUN ] Checking/InitialConstraintsTest.Works/0 @@ -274904,7 +274231,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274917,7 +274244,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -277086225 +65: Setting the LD random seed to -556995835 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -274942,11 +274269,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.040 0.020 199.0 +65: Time: 0.012 0.006 198.5 65: (ns/day) (hour/ns) -65: Performance: 8.689 2.762 +65: Performance: 27.899 0.860 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_0_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (73 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/0 (11 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/1 65: Number of degrees of freedom in T-Coupling group rest is 11.00 65: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -274963,7 +274290,7 @@ 65: 65: 65: There were 2 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -274976,7 +274303,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to 2128838443 +65: Setting the LD random seed to -151603237 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -275001,11 +274328,11 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.144 0.072 199.7 +65: Time: 0.015 0.007 199.2 65: (ns/day) (hour/ns) -65: Performance: 2.399 10.006 +65: Performance: 23.219 1.034 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_1_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (128 ms) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/1 (23 ms) 65: [ RUN ] Checking/InitialConstraintsTest.Works/2 65: 65: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_input.mdp]: @@ -275028,7 +274355,7 @@ 65: 65: 65: There were 3 NOTEs -65: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +65: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 65: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 65: Can not increase nstlist because an NVE ensemble is used 65: Using 1 MPI process @@ -275041,7 +274368,7 @@ 65: Consider using -pin on (and -pinoffset in case you run multiple jobs). 65: starting mdrun 'spc-and-methanol' 65: 1 steps, 0.0 ps. -65: Setting the LD random seed to -344998211 +65: Setting the LD random seed to -1091094538 65: 65: Generated 8 of the 10 non-bonded parameter combinations 65: @@ -275066,17 +274393,17 @@ 65: Writing final coordinates. 65: 65: Core t (s) Wall t (s) (%) -65: Time: 0.361 0.181 199.8 +65: Time: 0.071 0.035 199.7 65: (ns/day) (hour/ns) -65: Performance: 0.955 25.120 +65: Performance: 4.874 4.924 65: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Checking_InitialConstraintsTest_Works_2_spc-and-methanol.edr as single precision energy file -65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (219 ms) -65: [----------] 3 tests from Checking/InitialConstraintsTest (421 ms total) +65: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 [ OK ] Checking/InitialConstraintsTest.Works/2 (47 ms) +65: [----------] 3 tests from Checking/InitialConstraintsTest (82 ms total) 65: 65: [----------] Global test environment tear-down -65: [==========] 76 tests from 13 test suites ran. (43123 ms total) +65: [==========] 76 tests from 13 test suites ran. (11906 ms total) 65: [ PASSED ] 76 tests. -65/91 Test #65: MdrunIOTests ................................. Passed 43.88 sec +65/91 Test #65: MdrunIOTests ................................. Passed 12.21 sec test 66 Start 66: MdrunTestsOneRank @@ -275087,7 +274414,7 @@ 66: [----------] Global test environment set-up. 66: [----------] 1 test from CompelTest 66: [ RUN ] CompelTest.SwapCanRun -66: Setting the LD random seed to 2134798303 +66: Setting the LD random seed to -581018881 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -275124,6 +274451,14 @@ 66: Swap group 'CL-' contains 19 atoms. 66: Number of degrees of freedom in T-Coupling group System is 27869.00 66: +66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K +66: +66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 66: Removing center of mass motion in the presence of position restraints 66: might cause artifacts. When you are using position restraints to @@ -275136,18 +274471,10 @@ 66: 66: 66: -66: There were 2 NOTEs -66: -66: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300 K -66: -66: Calculated rlist for 1x1 atom pair-list as 1.316 nm, buffer size 0.316 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 1.262 nm, buffer size 0.262 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: This run will generate roughly 1 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: There were 2 NOTEs +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Update groups can not be used for this system because there are three or more consecutively coupled constraints 66: @@ -275170,14 +274497,11 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 29 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 1.815 0.908 199.9 +66: Time: 5.526 2.763 200.0 66: (ns/day) (hour/ns) -66: Performance: 1.428 16.807 -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Performance: 0.469 51.171 +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 66: @@ -275202,15 +274526,12 @@ 66: 66: Writing final coordinates. 66: -66: NOTE: 27 % of the run time was spent in pair search, -66: you might want to increase nstlist (this has no effect on accuracy) -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.817 0.408 199.9 +66: Time: 2.013 1.006 200.0 66: (ns/day) (hour/ns) -66: Performance: 3.173 7.565 -66: [ OK ] CompelTest.SwapCanRun (4314 ms) -66: [----------] 1 test from CompelTest (4314 ms total) +66: Performance: 1.288 18.638 +66: [ OK ] CompelTest.SwapCanRun (4145 ms) +66: [----------] 1 test from CompelTest (4145 ms total) 66: 66: [----------] 6 tests from BondedInteractionsTest 66: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -275219,14 +274540,12 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to 2138961591 +66: Setting the LD random seed to 2143026165 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'butane' 66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 2 atoms are not bound by a potential or 66: constraint to any other atom in the same moleculetype. Although @@ -275244,7 +274563,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275260,20 +274579,27 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 20 % of the run time was spent in pair search, +66: NOTE: 19 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.001 188.0 +66: Time: 0.001 0.000 186.4 66: (ns/day) (hour/ns) -66: Performance: 135.068 0.178 -66: [ OK ] BondedInteractionsTest.NormalBondWorks (29 ms) +66: Performance: 267.642 0.090 +66: +66: This run will generate roughly 0 Mb of data +66: [ OK ] BondedInteractionsTest.NormalBondWorks (19 ms) 66: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: +66: Setting the LD random seed to -133405 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedBondWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 2 atoms are not bound by a potential or @@ -275291,15 +274617,10 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: There were 3 NOTEs -66: Setting the LD random seed to -139506178 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: There were 3 NOTEs +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275312,20 +274633,29 @@ 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). 66: starting md rerun 'A single butane', reading coordinates from input trajectory '/build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/butane1.gro' 66: -66: Reading frames from gro file 'A single butane', 4 atoms. +66: Reading frames from gro file[ OK ] BondedInteractionsTest.TabulatedBondWorks (14 ms) +66: 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: +66: NOTE: 15 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.017 0.009 198.4 +66: Time: 0.001 0.000 184.8 66: (ns/day) (hour/ns) -66: Performance: 10.134 2.368 -66: [ OK ] BondedInteractionsTest.TabulatedBondWorks (79 ms) +66: Performance: 196.523 0.122 66: [ RUN ] BondedInteractionsTest.NormalAngleWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: +66: Setting the LD random seed to 2028189686 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' +66: 66: 66: NOTE 2 [file BondedInteractionsTest_NormalAngleWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -275342,16 +274672,10 @@ 66: NVE simulation with an initial temperature of zero: will use a Verlet 66: buffer of 10%. Check your energy drift! 66: +66: This run will generate roughly 0 Mb of data 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -66: Setting the LD random seed to -1719806275 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: -66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275367,20 +274691,25 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 19 % of the run time was spent in pair search, +66: NOTE: 17 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.001 185.8 +66: Time: 0.001 0.000 186.8 66: (ns/day) (hour/ns) -66: Performance: 166.309 0.144 -66: [ OK ] BondedInteractionsTest.NormalAngleWorks (48 ms) +66: Performance: 225.646 0.106 +66: [ OK ] BondedInteractionsTest.NormalAngleWorks (21 ms) 66: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: +66: Setting the LD random seed to -2162821 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_TabulatedAngleWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -275398,15 +274727,10 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: There were 3 NOTEs -66: Setting the LD random seed to -1346375809 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: There were 3 NOTEs +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275422,20 +274746,25 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 29 % of the run time was spent in pair search, +66: NOTE: 16 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.035 0.017 199.3 +66: Time: 0.001 0.000 186.3 66: (ns/day) (hour/ns) -66: Performance: 4.984 4.815 -66: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (92 ms) +66: Performance: 189.335 0.127 +66: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (758 ms) 66: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: +66: Setting the LD random seed to -537266253 +66: +66: Generated 3 of the 3 non-bonded parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'butane' 66: 66: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 66: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -275453,15 +274782,10 @@ 66: buffer of 10%. Check your energy drift! 66: 66: -66: There were 3 NOTEs -66: Setting the LD random seed to -268534853 -66: -66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'butane' -66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: There were 3 NOTEs +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275477,22 +274801,22 @@ 66: Reading frames from gro file 'A single butane', 4 atoms. 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: -66: NOTE: 17 % of the run time was spent in pair search, +66: NOTE: 16 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.000 186.4 +66: Time: 0.001 0.000 187.4 66: (ns/day) (hour/ns) -66: Performance: 216.480 0.111 -66: [ OK ] BondedInteractionsTest.NormalDihedralWorks (33 ms) +66: Performance: 218.043 0.110 +66: [ OK ] BondedInteractionsTest.NormalDihedralWorks (243 ms) 66: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks +66: Setting the LD random seed to -578822408 +66: 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Setting the LD random seed to -1099169819 -66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'butane' @@ -275516,7 +274840,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275533,11 +274857,11 @@ 66: Reading frame 0 time 0.000 Last frame 0 time 0.000 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.025 0.013 199.1 +66: Time: 0.006 0.003 195.8 66: (ns/day) (hour/ns) -66: Performance: 6.904 3.476 -66: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (90 ms) -66: [----------] 6 tests from BondedInteractionsTest (373 ms total) +66: Performance: 28.761 0.834 +66: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (24 ms) +66: [----------] 6 tests from BondedInteractionsTest (1083 ms total) 66: 66: [----------] 2 tests from BoxDeformationTest 66: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -275555,23 +274879,23 @@ 66: For a correct single-point energy evaluation with nsteps = 0, use 66: continuation = yes to avoid constraining the input coordinates. 66: -66: Number of degrees of freedom in T-Coupling group rest is 33.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: -66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -66: Setting the LD random seed to 1039924462 +66: Setting the LD random seed to 2147216895 66: 66: Generated 1 of the 1 non-bonded parameter combinations 66: 66: Excluding 1 bonded neighbours molecule type 'Argon' 66: -66: Setting gen_seed to -334081 +66: Setting gen_seed to -549595137 66: 66: Velocities were taken from a Maxwell distribution at 0 K +66: Number of degrees of freedom in T-Coupling group rest is 33.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +66: +66: There were 3 NOTEs 66: 66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process 66: Using 2 OpenMP threads @@ -275584,17 +274908,17 @@ 66: starting mdrun 'Argon' 66: 0 steps, 0.0 ps. 66: -66: NOTE: 25 % of the run time was spent in pair search, +66: NOTE: 30 % of the run time was spent in pair search, 66: you might want to increase nstlist (this has no effect on accuracy) 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.001 0.001 169.4 +66: Time: 0.098 0.049 199.6 66: (ns/day) (hour/ns) -66: Performance: 334.615 0.072 +66: Performance: 3.515 6.829 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (53 ms) +66: [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (95 ms) 66: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances -66: +66: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 @@ -275603,7 +274927,7 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (10) 66: -66: Setting the LD random seed to -13110147 +66: Setting the LD random seed to 2124109823 66: 66: Generated 330891 of the 330891 non-bonded parameter combinations 66: Generating 1-4 interactions: fudge = 0.5 @@ -275623,7 +274947,7 @@ 66: This run will generate roughly 0 Mb of data 66: 66: There were 2 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275640,12 +274964,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.486 0.243 199.8 +66: Time: 2.040 1.020 200.0 66: (ns/day) (hour/ns) -66: Performance: 14.935 1.607 +66: Performance: 3.558 6.746 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1903 ms) -66: [----------] 2 tests from BoxDeformationTest (1958 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (1406 ms) +66: [----------] 2 tests from BoxDeformationTest (1502 ms total) 66: 66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -275654,10 +274978,10 @@ 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -222626825 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to -402442 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -275665,6 +274989,13 @@ 66: 66: turning H bonds into constraints... 66: +66: NOTE 2 [file ala.top, line 256]: +66: For energy conservation with LINCS, lincs_iter should be 2 or larger. +66: +66: +66: Number of degrees of freedom in T-Coupling group rest is 54.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +66: 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 66: Calculating fourier grid dimensions for X Y Z 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -275673,13 +275004,6 @@ 66: 66: This run will generate roughly 0 Mb of data 66: -66: NOTE 2 [file ala.top, line 256]: -66: For energy conservation with LINCS, lincs_iter should be 2 or larger. -66: -66: -66: Number of degrees of freedom in T-Coupling group rest is 54.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -275688,7 +275012,7 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275704,19 +275028,23 @@ 66: 66: Writing final coordinates. 66: +66: NOTE: 29 % of the run time was spent in domain decomposition, +66: 7 % of the run time was spent in pair search, +66: you might want to increase nstlist (this has no effect on accuracy) +66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.266 0.133 199.6 +66: Time: 0.227 0.113 199.8 66: (ns/day) (hour/ns) -66: Performance: 3.245 7.397 +66: Performance: 3.810 6.300 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -536872138 -66: Generating 1-4 interactions: fudge = 0.5 +66: Setting the LD random seed to -78157250 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -275738,8 +275066,6 @@ 66: 66: 66: -66: There were 3 NOTEs -66: 66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 66: Calculating fourier grid dimensions for X Y Z 66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 @@ -275747,7 +275073,9 @@ 66: Estimate for the relative computational load of the PME mesh part: 0.94 66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: There were 3 NOTEs +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275764,9 +275092,9 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.130 0.065 199.2 +66: Time: 0.035 0.017 198.6 66: (ns/day) (hour/ns) -66: Performance: 6.640 3.615 +66: Performance: 24.773 0.969 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) @@ -275774,39 +275102,31 @@ 66: 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (1766 ms) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (726 ms) 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to -816841491 +66: Setting the LD random seed to -537010181 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: -66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -66: -66: turning H bonds into constraints... 66: 66: NOTE 2 [file ala.top, line 256]: 66: For energy conservation with LINCS, lincs_iter should be 2 or larger. 66: 66: +66: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' +66: +66: turning H bonds into constraints... 66: Number of degrees of freedom in T-Coupling group rest is 54.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: -66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -66: Calculating fourier grid dimensions for X Y Z -66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -66: -66: Estimate for the relative computational load of the PME mesh part: 0.94 -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: The optimal PME mesh load for parallel simulations is below 0.5 66: and for highly parallel simulations between 0.25 and 0.33, @@ -275815,7 +275135,15 @@ 66: 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +66: Calculating fourier grid dimensions for X Y Z +66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +66: +66: Estimate for the relative computational load of the PME mesh part: 0.94 +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275832,18 +275160,18 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.071 0.036 198.7 +66: Time: 0.033 0.017 198.7 66: (ns/day) (hour/ns) -66: Performance: 12.033 1.994 +66: Performance: 25.880 0.927 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Setting the LD random seed to 1046061055 +66: Setting the LD random seed to -71457025 +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 non-bonded parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2211 of the 2211 1-4 parameter combinations 66: @@ -275851,6 +275179,14 @@ 66: 66: turning H bonds into constraints... 66: +66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +66: Calculating fourier grid dimensions for X Y Z +66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +66: +66: Estimate for the relative computational load of the PME mesh part: 0.94 +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 2 [file ala.top, line 256]: 66: For energy conservation with LINCS, lincs_iter should be 2 or larger. 66: @@ -275866,15 +275202,7 @@ 66: 66: 66: There were 3 NOTEs -66: -66: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -66: Calculating fourier grid dimensions for X Y Z -66: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -66: -66: Estimate for the relative computational load of the PME mesh part: 0.94 -66: -66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 66: Can not increase nstlist because an NVE ensemble is used @@ -275893,17 +275221,17 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.131 0.066 199.4 +66: Time: 0.032 0.016 198.4 66: (ns/day) (hour/ns) -66: Performance: 6.569 3.654 +66: Performance: 26.667 0.900 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (229 ms) -66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (1996 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (83 ms) +66: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (810 ms total) 66: 66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 66: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 @@ -275912,12 +275240,8 @@ 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: +66: Setting the LD random seed to -738205762 66: Generating 1-4 interactions: fudge = 0.5 -66: Pull group 1 'FirstWaterMolecule' has 3 atoms -66: Pull group 2 'SecondWaterMolecule' has 3 atoms -66: Number of degrees of freedom in T-Coupling group rest is 9.00 -66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -66: Setting the LD random seed to -90741822 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -275926,12 +275250,18 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: turning H bonds into constraints... +66: Pull group 1 'FirstWaterMolecule' has 3 atoms +66: Pull group 2 'SecondWaterMolecule' has 3 atoms +66: Number of degrees of freedom in T-Coupling group rest is 9.00 +66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 66: Pull group natoms pbc atom distance at start reference at t=0 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm 66: 66: There was 1 NOTE -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -275942,24 +275272,21 @@ 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. 66: Consider using -pin on (and -pinoffset in case you run multiple jobs). -66: -66: This run will generate roughly 0 Mb of data 66: starting mdrun 'spc2' 66: 4 steps, 0.0 ps. 66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.123 0.062 199.4 +66: Time: 0.057 0.029 199.3 66: (ns/day) (hour/ns) -66: Performance: 6.983 3.437 +66: Performance: 15.083 1.591 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 66: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 66: < 0 66: -66: Generating 1-4 interactions: fudge = 0.5 -66: Setting the LD random seed to -1411416609 +66: Setting the LD random seed to -1140851413 66: 66: Generated 3 of the 3 non-bonded parameter combinations 66: @@ -275968,18 +275295,19 @@ 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: 66: turning H bonds into constraints... +66: Generating 1-4 interactions: fudge = 0.5 66: Pull group 1 'FirstWaterMolecule' has 3 atoms 66: Pull group 2 'SecondWaterMolecule' has 3 atoms 66: Number of degrees of freedom in T-Coupling group rest is 9.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +66: +66: This run will generate roughly 0 Mb of data 66: Pull group natoms pbc atom distance at start reference at t=0 66: 1 3 2 66: 2 3 5 1.112 nm 1.000 nm 66: 66: There was 1 NOTE -66: -66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 66: Can not increase nstlist because an NVE ensemble is used @@ -275998,17 +275326,17 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.093 0.047 199.2 +66: Time: 0.044 0.022 198.6 66: (ns/day) (hour/ns) -66: Performance: 9.212 2.605 +66: Performance: 19.435 1.235 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 66: 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 66: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (213 ms) -66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (213 ms total) +66: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (77 ms) +66: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (77 ms total) 66: 66: [----------] 12 tests from FreezeWorks/FreezeGroupTest 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -276022,14 +275350,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations -66: -66: Generated 2145 of the 2145 1-4 parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... +66: Generating 1-4 interactions: fudge = 0.5 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -276050,26 +275372,32 @@ 66: determining the Verlet buffer size 66: 66: -66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: -66: You are using a plain Coulomb cut-off, which might produce artifacts. -66: You might want to consider using PME electrostatics. -66: -66: +66: Generated 2145 of the 2145 1-4 parameter combinations 66: -66: There were 5 NOTEs +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: -66: There was 1 WARNING +66: turning H bonds into constraints... 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm 66: +66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0_input.mdp]: +66: You are using a plain Coulomb cut-off, which might produce artifacts. +66: You might want to consider using PME electrostatics. +66: +66: +66: 66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: There were 5 NOTEs +66: +66: There was 1 WARNING +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -276086,12 +275414,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.077 0.039 199.1 +66: Time: 0.038 0.019 198.9 66: (ns/day) (hour/ns) -66: Performance: 20.039 1.198 +66: Performance: 40.896 0.587 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (89 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (55 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -276103,15 +275431,13 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: -66: turning H bonds into constraints... -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -276130,6 +275456,8 @@ 66: determining the Verlet buffer size 66: 66: +66: turning H bonds into constraints... +66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -276138,6 +275466,8 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -276147,7 +275477,7 @@ 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -276161,17 +275491,15 @@ 66: starting mdrun 'Alanine-dipeptide' 66: 8 steps, 0.0 ps. 66: -66: This run will generate roughly 0 Mb of data -66: 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.094 0.047 199.3 +66: Time: 0.021 0.010 198.0 66: (ns/day) (hour/ns) -66: Performance: 16.436 1.460 +66: Performance: 74.747 0.321 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (72 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (27 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -276183,8 +275511,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -276192,14 +275520,6 @@ 66: 66: turning H bonds into constraints... 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -276219,6 +275539,8 @@ 66: determining the Verlet buffer size 66: 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K +66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -276229,8 +275551,14 @@ 66: 66: There was 1 WARNING 66: +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -276247,11 +275575,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.111 0.056 199.4 +66: Time: 0.019 0.010 198.0 66: (ns/day) (hour/ns) -66: Performance: 13.945 1.721 +66: Performance: 81.261 0.295 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (32 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -276262,10 +275592,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (99 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -276292,12 +275620,6 @@ 66: determining the Verlet buffer size 66: 66: -66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: -66: You are using a plain Coulomb cut-off, which might produce artifacts. -66: You might want to consider using PME electrostatics. -66: -66: -66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm @@ -276306,18 +275628,24 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: +66: This run will generate roughly 0 Mb of data +66: +66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: +66: You are using a plain Coulomb cut-off, which might produce artifacts. +66: You might want to consider using PME electrostatics. +66: +66: +66: 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process 66: Using 2 OpenMP threads 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. @@ -276328,11 +275656,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.061 0.031 199.2 +66: Time: 0.226 0.113 199.8 66: (ns/day) (hour/ns) -66: Performance: 25.378 0.946 +66: Performance: 6.868 3.495 66: 66: +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (129 ms) +66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -276343,17 +275673,13 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (74 ms) -66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: -66: turning H bonds into constraints... -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -276372,15 +275698,10 @@ 66: determining the Verlet buffer size 66: 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: turning H bonds into constraints... 66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 318.937 K 66: -66: This run will generate roughly 0 Mb of data 66: 66: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -276391,7 +275712,14 @@ 66: There were 5 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Calculated rlist for 1x1 atom pair-list as 0.763 nm, buffer size 0.063 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.756 nm, buffer size 0.056 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process @@ -276408,12 +275736,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.053 0.026 199.1 +66: Time: 0.034 0.017 198.8 66: (ns/day) (hour/ns) -66: Performance: 29.362 0.817 +66: Performance: 45.326 0.529 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (56 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (34 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 66: ./src/programs/mdrun/tests/freezegroups.cpp:194: Skipped 66: Parrinello-Rahman is not implemented in md-vv. @@ -276434,11 +275762,6 @@ 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... -66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -276452,6 +275775,17 @@ 66: the COMM correction will be too small. 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +66: +66: turning H bonds into constraints... +66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -276459,19 +275793,13 @@ 66: 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: 66: Using 1 MPI process @@ -276488,12 +275816,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.062 0.031 199.0 +66: Time: 0.055 0.027 199.4 66: (ns/day) (hour/ns) -66: Performance: 24.894 0.964 +66: Performance: 28.349 0.847 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (79 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (51 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: @@ -276506,24 +275834,14 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations -66: Generating 1-4 interactions: fudge = 0.5 66: 66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: 66: turning H bonds into constraints... 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -276537,6 +275855,16 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -276546,7 +275874,7 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -276563,15 +275891,13 @@ 66: 66: Writing final coordinates. 66: -66: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.239 0.120 199.7 +66: Time: 0.025 0.013 198.4 66: (ns/day) (hour/ns) -66: Performance: 6.506 3.689 +66: Performance: 61.077 0.393 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (164 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (31 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -276583,8 +275909,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: @@ -276603,9 +275929,9 @@ 66: contribute to the mass of the COM along frozen dimensions and therefore 66: the COMM correction will be too small. 66: -66: Number of degrees of freedom in T-Coupling group System is 25.50 66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: Number of degrees of freedom in T-Coupling group System is 25.50 66: 66: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm 66: @@ -276613,18 +275939,18 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. 66: 66: 66: +66: This run will generate roughly 0 Mb of data +66: 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 66: @@ -276642,12 +275968,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.127 0.064 199.5 +66: Time: 0.023 0.011 198.4 66: (ns/day) (hour/ns) -66: Performance: 12.243 1.960 +66: Performance: 67.747 0.354 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (231 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (37 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -276659,14 +275985,8 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations -66: -66: Generated 2145 of the 2145 1-4 parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... +66: Generating 1-4 interactions: fudge = 0.5 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -276681,16 +276001,6 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm -66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm -66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup -66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -276700,7 +276010,23 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: Generated 2145 of the 2145 1-4 parameter combinations +66: +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +66: +66: turning H bonds into constraints... +66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +66: +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -276718,12 +276044,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.217 0.109 199.6 +66: Time: 0.036 0.018 199.0 66: (ns/day) (hour/ns) -66: Performance: 7.141 3.361 +66: Performance: 43.449 0.552 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (360 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (68 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -276735,15 +276061,11 @@ 66: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 2145 of the 2145 non-bonded parameter combinations +66: Generating 1-4 interactions: fudge = 0.5 66: 66: Generated 2145 of the 2145 1-4 parameter combinations 66: -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... -66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal 66: group(s), removing these atoms from the COMM removal group(s) @@ -276757,6 +276079,10 @@ 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 66: +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' +66: +66: turning H bonds into constraints... +66: 66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: 66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm @@ -276765,8 +276091,6 @@ 66: 66: Note that mdrun will redetermine rlist based on the actual pair-list setup 66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. 66: You might want to consider using PME electrostatics. @@ -276776,7 +276100,9 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -276794,12 +276120,12 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.134 0.067 199.4 +66: Time: 0.031 0.015 198.9 66: (ns/day) (hour/ns) -66: Performance: 11.543 2.079 +66: Performance: 50.384 0.476 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (339 ms) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (62 ms) 66: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: @@ -276812,15 +276138,6 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generating 1-4 interactions: fudge = 0.5 -66: Generated 2145 of the 2145 non-bonded parameter combinations -66: -66: Generated 2145 of the 2145 1-4 parameter combinations -66: -66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' -66: -66: turning H bonds into constraints... -66: -66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: There are 5 atoms that are fully frozen and part of COMM removal @@ -276834,14 +276151,16 @@ 66: the COMM correction will be too small. 66: 66: Number of degrees of freedom in T-Coupling group System is 25.50 +66: Generated 2145 of the 2145 non-bonded parameter combinations 66: -66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: Generated 2145 of the 2145 1-4 parameter combinations 66: -66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: Excluding 3 bonded neighbours molecule type 'ALANINEDIPEPTIDE' 66: -66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: turning H bonds into constraints... +66: +66: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 66: -66: This run will generate roughly 0 Mb of data 66: 66: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 66: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -276852,7 +276171,14 @@ 66: There were 4 NOTEs 66: 66: There was 1 WARNING -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Calculated rlist for 1x1 atom pair-list as 0.737 nm, buffer size 0.037 nm +66: +66: Set rlist, assuming 4x4 atom pair-list, to 0.734 nm, buffer size 0.034 nm +66: +66: Note that mdrun will redetermine rlist based on the actual pair-list setup +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 66: @@ -276870,13 +276196,13 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.146 0.073 199.4 +66: Time: 0.032 0.016 197.9 66: (ns/day) (hour/ns) -66: Performance: 10.591 2.266 +66: Performance: 48.255 0.497 66: 66: -66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (424 ms) -66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (1994 ms total) +66: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (67 ms) +66: [----------] 12 tests from FreezeWorks/FreezeGroupTest (597 ms total) 66: 66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -276896,6 +276222,7 @@ 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: 66: Generating 1-4 interactions: fudge = 0.5 +66: Generated 3 of the 3 non-bonded parameter combinations 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -276904,19 +276231,18 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -66: Generated 3 of the 3 non-bonded parameter combinations 66: 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' 66: -66: Setting gen_seed to -70791689 +66: Setting gen_seed to -822630401 66: 66: Velocities were taken from a Maxwell distribution at 0 K 66: 66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process 66: Using 2 OpenMP threads @@ -276932,11 +276258,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.088 0.044 198.9 +66: Time: 0.020 0.010 198.4 66: (ns/day) (hour/ns) -66: Performance: 35.101 0.684 +66: Performance: 157.067 0.153 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (125 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (18 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -276955,14 +276281,6 @@ 66: 66: Generating 1-4 interactions: fudge = 0.5 66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Generated 3 of the 3 1-4 parameter combinations -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -100699433 -66: -66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected @@ -276971,8 +276289,16 @@ 66: 66: There were 3 NOTEs 66: +66: Generated 3 of the 3 1-4 parameter combinations +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: Setting gen_seed to 2147183608 +66: +66: Velocities were taken from a Maxwell distribution at 0 K +66: 66: This run will generate roughly 0 Mb of data -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used 66: Using 1 MPI process @@ -276989,11 +276315,11 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.078 0.039 199.0 +66: Time: 0.025 0.013 198.7 66: (ns/day) (hour/ns) -66: Performance: 39.478 0.608 +66: Performance: 123.187 0.195 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (171 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (20 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -277010,16 +276336,8 @@ 66: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 66: Setting nstcalcenergy (100) equal to nstenergy (4) 66: -66: Generating 1-4 interactions: fudge = 0.5 66: Generated 3 of the 3 non-bonded parameter combinations -66: -66: Generated 3 of the 3 1-4 parameter combinations -66: -66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -49153 -66: -66: Velocities were taken from a Maxwell distribution at 0 K +66: Generating 1-4 interactions: fudge = 0.5 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -277028,15 +276346,23 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: Generated 3 of the 3 1-4 parameter combinations +66: +66: Excluding 2 bonded neighbours molecule type 'SOL' +66: +66: Setting gen_seed to 1072069183 +66: +66: Velocities were taken from a Maxwell distribution at 0 K +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because an NVE ensemble is used 66: Using 1 MPI process 66: Using 2 OpenMP threads 66: 66: -66: This run will generate roughly 0 Mb of data -66: 66: NOTE: The number of threads is not equal to the number of (logical) cpus 66: and the -pin option is set to auto: will not pin threads to cpus. 66: This can lead to significant performance degradation. @@ -277046,14 +276372,12 @@ 66: 66: Writing final coordinates. 66: -66: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.081 0.041 198.9 +66: Time: 0.024 0.012 198.6 66: (ns/day) (hour/ns) -66: Performance: 37.984 0.632 +66: Performance: 131.215 0.183 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (55 ms) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (19 ms) 66: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 66: 66: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: @@ -277076,10 +276400,6 @@ 66: Generated 3 of the 3 1-4 parameter combinations 66: 66: Excluding 2 bonded neighbours molecule type 'SOL' -66: -66: Setting gen_seed to -1112655362 -66: -66: Velocities were taken from a Maxwell distribution at 0 K 66: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 66: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 66: Net Acceleration in X direction, will not be corrected @@ -277087,12 +276407,16 @@ 66: Net Acceleration in Z direction, will not be corrected 66: 66: There were 3 NOTEs -66: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +66: +66: Setting gen_seed to -38310981 +66: +66: Velocities were taken from a Maxwell distribution at 0 K +66: +66: This run will generate roughly 0 Mb of data +66: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 66: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 66: Can not increase nstlist because verlet-buffer-tolerance is not set or used 66: Using 1 MPI process -66: -66: This run will generate roughly 0 Mb of data 66: Using 2 OpenMP threads 66: 66: @@ -277106,19 +276430,19 @@ 66: Writing final coordinates. 66: 66: Core t (s) Wall t (s) (%) -66: Time: 0.126 0.063 199.5 +66: Time: 0.022 0.011 198.6 66: (ns/day) (hour/ns) -66: Performance: 24.563 0.977 +66: Performance: 138.734 0.173 66: -66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (120 ms) -66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (474 ms total) +66: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (20 ms) +66: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (79 ms total) 66: 66: [----------] Global test environment tear-down -66: [==========] 28 tests from 7 test suites ran. (12989 ms total) +66: [==========] 28 tests from 7 test suites ran. (8836 ms total) 66: [ PASSED ] 27 tests. 66: [ SKIPPED ] 1 test, listed below: 66: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -66/91 Test #66: MdrunTestsOneRank ............................ Passed 14.15 sec +66/91 Test #66: MdrunTestsOneRank ............................ Passed 9.23 sec test 67 Start 67: MdrunTestsTwoRanks @@ -277129,7 +276453,7 @@ 67: [----------] Global test environment set-up. 67: [----------] 1 test from CompelTest 67: [ RUN ] CompelTest.SwapCanRun -67: Setting the LD random seed to 1743761405 +67: Setting the LD random seed to -1174983193 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -277174,8 +276498,6 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 1 Mb of data -67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun_input.mdp]: 67: Removing center of mass motion in the presence of position restraints 67: might cause artifacts. When you are using position restraints to @@ -277188,8 +276510,10 @@ 67: 67: 67: +67: This run will generate roughly 1 Mb of data +67: 67: There were 2 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Update groups can not be used for this system because there are three or more consecutively coupled constraints 67: @@ -277215,18 +276539,20 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 100.0%. -67: The balanceable part of the MD step is 5%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 4.9%. +67: Average load imbalance: 2.7%. +67: The balanceable part of the MD step is 19%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.5%. 67: 67: -67: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +67: NOTE: 3 % of the run time was spent in domain decomposition, +67: 11 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 5.352 1.354 395.3 +67: Time: 0.736 0.184 399.8 67: (ns/day) (hour/ns) -67: Performance: 0.957 25.074 -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Performance: 7.035 3.411 +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/CompelTest_SwapCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Overriding nsteps with value passed on the command line: 2 steps, 0.01 ps 67: @@ -277251,12 +276577,15 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 16 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) +67: 67: Core t (s) Wall t (s) (%) -67: Time: 3.782 0.967 391.0 +67: Time: 0.224 0.056 399.5 67: (ns/day) (hour/ns) -67: Performance: 1.340 17.916 -67: [ OK ] CompelTest.SwapCanRun (6273 ms) -67: [----------] 1 test from CompelTest (6273 ms total) +67: Performance: 23.097 1.039 +67: [ OK ] CompelTest.SwapCanRun (595 ms) +67: [----------] 1 test from CompelTest (596 ms total) 67: 67: [----------] 6 tests from BondedInteractionsTest 67: [ RUN ] BondedInteractionsTest.NormalBondWorks @@ -277265,13 +276594,12 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -199690 +67: Setting the LD random seed to -134291991 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: 67: Excluding 3 bonded neighbours molecule type 'butane' 67: -67: 67: NOTE 2 [file BondedInteractionsTest_NormalBondWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 2 atoms are not bound by a potential or 67: constraint to any other atom in the same moleculetype. Although @@ -277287,10 +276615,11 @@ 67: NVE simulation with an initial temperature of zero: will use a Verlet 67: buffer of 10%. Check your energy drift! 67: -67: This run will generate roughly 0 Mb of data 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277306,25 +276635,25 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 42 % of the run time was spent in domain decomposition, -67: 21 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in domain decomposition, +67: 14 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 6 % of the run time was spent communicating energies, +67: NOTE: 5 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.960 0.246 390.3 +67: Time: 0.001 0.000 375.7 67: (ns/day) (hour/ns) -67: Performance: 0.351 68.312 -67: [ OK ] BondedInteractionsTest.NormalBondWorks (576 ms) +67: Performance: 307.630 0.078 +67: [ OK ] BondedInteractionsTest.NormalBondWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedBondWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -805897249 +67: Setting the LD random seed to 768597271 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -277346,10 +276675,10 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedBondWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277365,25 +276694,25 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 30 % of the run time was spent in domain decomposition, +67: NOTE: 15 % of the run time was spent in domain decomposition, 67: 14 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 7 % of the run time was spent communicating energies, +67: NOTE: 5 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.134 0.286 396.5 +67: Time: 0.001 0.000 376.5 67: (ns/day) (hour/ns) -67: Performance: 0.302 79.438 -67: [ OK ] BondedInteractionsTest.TabulatedBondWorks (499 ms) +67: Performance: 327.360 0.073 +67: [ OK ] BondedInteractionsTest.TabulatedBondWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.NormalAngleWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -2361425 +67: Setting the LD random seed to -537038889 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -277405,10 +276734,10 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277424,20 +276753,22 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +67: NOTE: 16 % of the run time was spent in domain decomposition, +67: 12 % of the run time was spent in pair search, +67: you might want to increase nstlist (this has no effect on accuracy) 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.842 0.211 399.8 +67: Time: 0.001 0.000 375.2 67: (ns/day) (hour/ns) -67: Performance: 0.410 58.521 -67: [ OK ] BondedInteractionsTest.NormalAngleWorks (369 ms) +67: Performance: 345.296 0.070 +67: [ OK ] BondedInteractionsTest.NormalAngleWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedAngleWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -722993161 +67: Setting the LD random seed to -1183843861 67: 67: Generated 3 of the 3 non-bonded parameter combinations 67: @@ -277459,10 +276790,10 @@ 67: buffer of 10%. Check your energy drift! 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedAngleWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277478,24 +276809,29 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 56 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, +67: NOTE: 16 % of the run time was spent in domain decomposition, +67: 14 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 14 % of the run time was spent communicating energies, +67: NOTE: 5 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.449 0.112 399.6 +67: Time: 0.001 0.000 376.6 67: (ns/day) (hour/ns) -67: Performance: 0.769 31.229 -67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (213 ms) +67: Performance: 334.306 0.072 +67: [ OK ] BondedInteractionsTest.TabulatedAngleWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.NormalDihedralWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: +67: Setting the LD random seed to -68420102 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 2 [file BondedInteractionsTest_NormalDihedralWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -277514,14 +276850,9 @@ 67: 67: 67: There were 3 NOTEs -67: Setting the LD random seed to -574756353 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_NormalDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277537,24 +276868,26 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 47 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, +67: NOTE: 14 % of the run time was spent in domain decomposition, +67: 12 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 9 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.593 0.162 366.2 +67: Time: 0.001 0.000 377.5 67: (ns/day) (hour/ns) -67: Performance: 0.534 44.952 -67: [ OK ] BondedInteractionsTest.NormalDihedralWorks (339 ms) +67: Performance: 313.213 0.077 +67: [ OK ] BondedInteractionsTest.NormalDihedralWorks (4 ms) 67: [ RUN ] BondedInteractionsTest.TabulatedDihedralWorks 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks_input.mdp]: 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: +67: Setting the LD random seed to 1475603391 +67: +67: Generated 3 of the 3 non-bonded parameter combinations +67: +67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: NOTE 2 [file BondedInteractionsTest_TabulatedDihedralWorks_butane1.top, line 31]: 67: In moleculetype 'butane' 4 atoms are not bound by a potential or @@ -277573,14 +276906,9 @@ 67: 67: 67: There were 3 NOTEs -67: Setting the LD random seed to -83886119 -67: -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Excluding 3 bonded neighbours molecule type 'butane' 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BondedInteractionsTest_TabulatedDihedralWorks.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277596,19 +276924,16 @@ 67: Reading frames from gro file 'A single butane', 4 atoms. 67: Reading frame 0 time 0.000 Last frame 0 time 0.000 67: -67: NOTE: 47 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, +67: NOTE: 15 % of the run time was spent in domain decomposition, +67: 14 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 21 % of the run time was spent communicating energies, -67: you might want to increase some nst* mdp options -67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.304 0.092 331.5 +67: Time: 0.001 0.000 378.3 67: (ns/day) (hour/ns) -67: Performance: 0.941 25.512 -67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (391 ms) -67: [----------] 6 tests from BondedInteractionsTest (2420 ms total) +67: Performance: 319.707 0.075 +67: [ OK ] BondedInteractionsTest.TabulatedDihedralWorks (4 ms) +67: [----------] 6 tests from BondedInteractionsTest (27 ms total) 67: 67: [----------] 2 tests from BoxDeformationTest 67: [ RUN ] BoxDeformationTest.flowDoesNotAffectEkin @@ -277626,22 +276951,22 @@ 67: For a correct single-point energy evaluation with nsteps = 0, use 67: continuation = yes to avoid constraining the input coordinates. 67: -67: Setting the LD random seed to -9185477 +67: Setting the LD random seed to -271714322 67: 67: Generated 1 of the 1 non-bonded parameter combinations +67: Number of degrees of freedom in T-Coupling group rest is 33.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: +67: There were 3 NOTEs 67: 67: Excluding 1 bonded neighbours molecule type 'Argon' 67: -67: Setting gen_seed to 1027599797 +67: Setting gen_seed to -2230275 67: 67: Velocities were taken from a Maxwell distribution at 0 K -67: Number of degrees of freedom in T-Coupling group rest is 33.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: 67: This run will generate roughly 0 Mb of data -67: -67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277655,19 +276980,19 @@ 67: starting mdrun 'Argon' 67: 0 steps, 0.0 ps. 67: -67: NOTE: 46 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, +67: NOTE: 20 % of the run time was spent in domain decomposition, +67: 21 % of the run time was spent in pair search, 67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 30 % of the run time was spent communicating energies, +67: NOTE: 5 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.402 0.116 347.6 +67: Time: 0.001 0.000 296.4 67: (ns/day) (hour/ns) -67: Performance: 1.494 16.066 +67: Performance: 576.592 0.042 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_flowDoesNotAffectEkin.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (636 ms) +67: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] BoxDeformationTest.flowDoesNotAffectEkin (7 ms) 67: [ RUN ] BoxDeformationTest.EnergiesWithinTolerances 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: @@ -277678,7 +277003,7 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (10) 67: -67: Setting the LD random seed to 1593830967 +67: Setting the LD random seed to -262433 67: 67: Generated 330891 of the 330891 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 @@ -277689,8 +277014,6 @@ 67: Number of degrees of freedom in T-Coupling group rest is 1293.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: -67: There were 2 NOTEs -67: 67: The largest distance between excluded atoms is 0.152 nm between atom 41 and 42 67: Calculating fourier grid dimensions for X Y Z 67: Using a fourier grid of 16x16x16, spacing 0.116 0.116 0.116 @@ -277698,7 +277021,9 @@ 67: Estimate for the relative computational load of the PME mesh part: 0.20 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: There were 2 NOTEs +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277717,20 +277042,18 @@ 67: 67: Dynamic load balancing report: 67: DLB got disabled because it was unsuitable to use. -67: Average load imbalance: 13.9%. -67: The balanceable part of the MD step is 15%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 2.0%. -67: +67: Average load imbalance: 6.3%. +67: The balanceable part of the MD step is 47%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 3.0%. 67: -67: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. 67: 67: Core t (s) Wall t (s) (%) -67: Time: 4.784 1.196 399.9 +67: Time: 0.088 0.022 398.4 67: (ns/day) (hour/ns) -67: Performance: 3.033 7.913 +67: Performance: 165.073 0.145 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BoxDeformationTest_EnergiesWithinTolerances.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (2965 ms) -67: [----------] 2 tests from BoxDeformationTest (3610 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.020 Reading energy frame 2 time 0.040 Last energy frame read 2 time 0.040 [ OK ] BoxDeformationTest.EnergiesWithinTolerances (272 ms) +67: [----------] 2 tests from BoxDeformationTest (279 ms total) 67: 67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 @@ -277739,7 +277062,7 @@ 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -82575417 +67: Setting the LD random seed to -67681795 67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations @@ -277757,6 +277080,12 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: +67: Estimate for the relative computational load of the PME mesh part: 0.94 +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -277766,14 +277095,8 @@ 67: 67: There were 3 NOTEs 67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: -67: Estimate for the relative computational load of the PME mesh part: 0.94 -67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277789,23 +277112,19 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 15 % of the run time was spent in domain decomposition, -67: 5 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 6 % of the run time was spent communicating energies, +67: NOTE: 43 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.512 0.642 391.4 +67: Time: 0.046 0.012 397.3 67: (ns/day) (hour/ns) -67: Performance: 0.673 35.659 +67: Performance: 37.055 0.648 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -71442958 +67: Setting the LD random seed to -18917121 67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations @@ -277823,6 +277142,10 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -277830,16 +277153,12 @@ 67: 67: 67: -67: There were 3 NOTEs -67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: 67: Estimate for the relative computational load of the PME mesh part: 0.94 67: +67: There were 3 NOTEs +67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277855,42 +277174,38 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 26 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 20 % of the run time was spent communicating energies, +67: NOTE: 43 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.313 0.592 390.7 +67: Time: 0.036 0.009 396.0 67: (ns/day) (hour/ns) -67: Performance: 0.730 32.883 +67: Performance: 47.690 0.503 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) +67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: 67: 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 trr version: GMX_trn_file (single precision) -67: +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 trr version: GMX_trn_file (single precision) +67: Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (4039 ms) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/0 (376 ms) 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -4223221 +67: Setting the LD random seed to 1056701277 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -277905,6 +277220,10 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -277912,16 +277231,12 @@ 67: 67: 67: -67: There were 3 NOTEs -67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: 67: Estimate for the relative computational load of the PME mesh part: 0.94 67: +67: There were 3 NOTEs +67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -277937,19 +277252,22 @@ 67: 67: Writing final coordinates. 67: +67: NOTE: 40 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options +67: 67: Core t (s) Wall t (s) (%) -67: Time: 5.626 1.407 399.8 +67: Time: 0.035 0.009 396.6 67: (ns/day) (hour/ns) -67: Performance: 0.307 78.184 +67: Performance: 49.115 0.489 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: -67: Setting the LD random seed to -149161985 +67: Setting the LD random seed to -1344847976 +67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 non-bonded parameter combinations -67: Generating 1-4 interactions: fudge = 0.5 67: 67: Generated 2211 of the 2211 1-4 parameter combinations 67: @@ -277964,6 +277282,10 @@ 67: Number of degrees of freedom in T-Coupling group rest is 54.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 67: +67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 +67: Calculating fourier grid dimensions for X Y Z +67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 +67: 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_input.mdp]: 67: The optimal PME mesh load for parallel simulations is below 0.5 67: and for highly parallel simulations between 0.25 and 0.33, @@ -277971,16 +277293,12 @@ 67: 67: 67: -67: There were 3 NOTEs -67: -67: The largest distance between excluded atoms is 0.384 nm between atom 5 and 15 -67: Calculating fourier grid dimensions for X Y Z -67: Using a fourier grid of 24x24x24, spacing 0.104 0.104 0.104 -67: 67: Estimate for the relative computational load of the PME mesh part: 0.94 67: +67: There were 3 NOTEs +67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 67: Can not increase nstlist because an NVE ensemble is used @@ -277998,61 +277316,57 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 15 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 6 % of the run time was spent communicating energies, +67: NOTE: 43 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 3.441 0.861 399.8 +67: Time: 0.036 0.009 396.7 67: (ns/day) (hour/ns) -67: Performance: 0.502 47.815 +67: Performance: 47.805 0.502 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file +67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeStepping_MtsComparisonTest_WithinTolerances_1_sim1.edr as single precision energy file -67: [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (3260 ms) -67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (7335 ms total) +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 [ OK ] MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest.WithinTolerances/1 (44 ms) +67: [----------] 2 tests from MultipleTimeSteppingIsNearSingleTimeStepping/MtsComparisonTest (421 ms total) 67: 67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest 67: [ RUN ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: +67: Setting the LD random seed to -1074922029 67: Generating 1-4 interactions: fudge = 0.5 +67: +67: Generated 3 of the 3 non-bonded parameter combinations 67: Pull group 1 'FirstWaterMolecule' has 3 atoms 67: Pull group 2 'SecondWaterMolecule' has 3 atoms 67: Number of degrees of freedom in T-Coupling group rest is 9.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Setting the LD random seed to -135144511 +67: Pull group natoms pbc atom distance at start reference at t=0 +67: 1 3 2 +67: 2 3 5 1.112 nm 1.000 nm 67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: There was 1 NOTE 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: turning H bonds into constraints... -67: Pull group natoms pbc atom distance at start reference at t=0 -67: 1 3 2 -67: 2 3 5 1.112 nm 1.000 nm -67: -67: There was 1 NOTE 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -278068,44 +277382,40 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 23 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 13 % of the run time was spent communicating energies, +67: NOTE: 48 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.288 0.598 382.7 +67: Time: 0.051 0.013 394.9 67: (ns/day) (hour/ns) -67: Performance: 0.723 33.217 +67: Performance: 33.413 0.718 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_input.mdp]: 67: verlet-buffer-pressure-tolerance is ignored when verlet-buffer-tolerance 67: < 0 67: +67: Setting the LD random seed to -613041285 +67: +67: Generated 3 of the 3 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 67: Pull group 1 'FirstWaterMolecule' has 3 atoms 67: Pull group 2 'SecondWaterMolecule' has 3 atoms 67: Number of degrees of freedom in T-Coupling group rest is 9.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Setting the LD random seed to -286413858 +67: Pull group natoms pbc atom distance at start reference at t=0 +67: 1 3 2 +67: 2 3 5 1.112 nm 1.000 nm 67: -67: Generated 3 of the 3 non-bonded parameter combinations +67: There was 1 NOTE 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: 67: turning H bonds into constraints... -67: Pull group natoms pbc atom distance at start reference at t=0 -67: 1 3 2 -67: 2 3 5 1.112 nm 1.000 nm -67: -67: There was 1 NOTE 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Multiple time stepping is only supported with GPUs when MTS is only applied to longrange-nonbonded forces. 67: Can not increase nstlist because an NVE ensemble is used @@ -278123,26 +277433,27 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +67: NOTE: 48 % of the run time was spent communicating energies, +67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 3.520 0.896 392.9 +67: Time: 0.053 0.013 396.9 67: (ns/day) (hour/ns) -67: Performance: 0.482 49.774 +67: Performance: 32.455 0.739 +67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file 67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 67: -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file +67: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 67: -67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file +67: Reading energy frame 1 time 0.004 Last energy frame read 1 time 0.004 Last energy frame read 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim2.edr as single precision energy file 67: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MultipleTimeSteppingIsNearSingleTimeSteppingPull_MtsComparisonTest_WithinTolerances_0_sim1.edr as single precision energy file -67: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (2592 ms) -67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (2603 ms total) +67: [ OK ] MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest.WithinTolerances/0 (44 ms) +67: [----------] 1 test from MultipleTimeSteppingIsNearSingleTimeSteppingPull/MtsComparisonTest (44 ms total) 67: 67: [----------] 12 tests from FreezeWorks/FreezeGroupTest 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 @@ -278198,12 +277509,12 @@ 67: 67: 67: -67: This run will generate roughly 0 Mb of data -67: 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -278222,27 +277533,23 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 4.1%. -67: The balanceable part of the MD step is 12%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.5%. -67: +67: Average load imbalance: 3.5%. +67: The balanceable part of the MD step is 56%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.0%. 67: -67: NOTE: 43 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 15 % of the run time was spent communicating energies, +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.547 0.137 399.4 +67: Time: 0.038 0.009 397.7 67: (ns/day) (hour/ns) -67: Performance: 5.675 4.229 +67: Performance: 81.918 0.293 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (750 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/0 (23 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: @@ -278289,8 +277596,6 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278300,7 +277605,9 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -278319,23 +277626,23 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 9.6%. -67: The balanceable part of the MD step is 51%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 4.9%. +67: Average load imbalance: 4.0%. +67: The balanceable part of the MD step is 55%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 2.2%. 67: 67: -67: NOTE: 50 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.111 0.028 396.7 +67: Time: 0.033 0.008 397.3 67: (ns/day) (hour/ns) -67: Performance: 27.906 0.860 +67: Performance: 92.534 0.259 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (99 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/1 (19 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: @@ -278347,8 +277654,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -278383,8 +277690,6 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278394,7 +277699,9 @@ 67: There were 5 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -278413,23 +277720,23 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 9.1%. -67: The balanceable part of the MD step is 49%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 4.4%. +67: Average load imbalance: 4.1%. +67: The balanceable part of the MD step is 23%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.0%. 67: 67: -67: NOTE: 47 % of the run time was spent communicating energies, +67: NOTE: 42 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.095 0.032 299.8 +67: Time: 0.040 0.010 397.7 67: (ns/day) (hour/ns) -67: Performance: 24.445 0.982 +67: Performance: 76.633 0.313 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (103 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/2 (20 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3_input.mdp]: @@ -278488,7 +277795,7 @@ 67: There was 1 WARNING 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -278507,23 +277814,23 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 6.1%. -67: The balanceable part of the MD step is 45%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 2.7%. +67: Average load imbalance: 3.1%. +67: The balanceable part of the MD step is 59%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.8%. 67: 67: -67: NOTE: 48 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.194 0.049 398.3 +67: Time: 0.035 0.009 396.7 67: (ns/day) (hour/ns) -67: Performance: 15.966 1.503 +67: Performance: 89.239 0.269 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (152 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/3 (19 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: @@ -278535,8 +277842,8 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generated 2145 of the 2145 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 +67: Generated 2145 of the 2145 non-bonded parameter combinations 67: 67: Generated 2145 of the 2145 1-4 parameter combinations 67: @@ -278581,7 +277888,7 @@ 67: There was 1 WARNING 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -278600,33 +277907,23 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 46.5%. -67: The balanceable part of the MD step is 34%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 15.8%. -67: -67: NOTE: 15.8 % of the available CPU time was lost due to load imbalance -67: in the domain decomposition. -67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -67: You can also consider manually changing the decomposition (option -dd); -67: e.g. by using fewer domains along the box dimension in which there is -67: considerable inhomogeneity in the simulated system. +67: Average load imbalance: 3.0%. +67: The balanceable part of the MD step is 58%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 1.7%. 67: -67: NOTE: 18 % of the run time was spent in domain decomposition, -67: 1 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 20 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 2.368 0.596 397.4 +67: Time: 0.032 0.008 397.1 67: (ns/day) (hour/ns) -67: Performance: 1.305 18.394 +67: Performance: 97.336 0.247 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (791 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/4 (17 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 (0 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 @@ -278670,8 +277967,6 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278681,7 +277976,9 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -278698,16 +277995,20 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 25 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.257 0.071 359.7 +67: Time: 0.034 0.009 397.5 67: (ns/day) (hour/ns) -67: Performance: 10.900 2.202 +67: Performance: 91.118 0.263 67: 67: 67: +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (22 ms) +67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -278717,10 +278018,6 @@ 67: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: -67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/6 (132 ms) -67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 67: Generating 1-4 interactions: fudge = 0.5 67: Generated 2145 of the 2145 non-bonded parameter combinations 67: @@ -278745,6 +278042,12 @@ 67: 67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278755,14 +278058,8 @@ 67: 67: There was 1 WARNING 67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -278779,22 +278076,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 38 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 24 % of the run time was spent communicating energies, +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.619 0.168 369.0 +67: Time: 0.043 0.011 398.4 67: (ns/day) (hour/ns) -67: Performance: 4.637 5.176 +67: Performance: 71.240 0.337 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (467 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/7 (25 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: @@ -278828,6 +278121,14 @@ 67: 67: Number of degrees of freedom in T-Coupling group System is 25.50 67: +67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +67: +67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm +67: +67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm +67: +67: Note that mdrun will redetermine rlist based on the actual pair-list setup +67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278838,16 +278139,8 @@ 67: 67: There was 1 WARNING 67: -67: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -67: -67: Calculated rlist for 1x1 atom pair-list as 0.761 nm, buffer size 0.061 nm -67: -67: Set rlist, assuming 4x4 atom pair-list, to 0.754 nm, buffer size 0.054 nm -67: -67: Note that mdrun will redetermine rlist based on the actual pair-list setup -67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 20, rlist from 0.754 to 0.856 67: @@ -278864,22 +278157,18 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 65 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 14 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.752 0.188 399.1 +67: Time: 0.036 0.009 398.1 67: (ns/day) (hour/ns) -67: Performance: 4.128 5.814 +67: Performance: 85.950 0.279 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (355 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/8 (22 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: @@ -278921,8 +278210,6 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -278932,7 +278219,9 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -278949,22 +278238,18 @@ 67: 67: Writing final coordinates. 67: -67: -67: -67: NOTE: 14 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) -67: -67: NOTE: 10 % of the run time was spent communicating energies, +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 3.632 0.920 394.8 +67: Time: 0.034 0.009 397.7 67: (ns/day) (hour/ns) -67: Performance: 0.845 28.392 +67: Performance: 91.268 0.263 +67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (1343 ms) +67: +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/9 (40 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10_input.mdp]: @@ -279017,7 +278302,7 @@ 67: There was 1 WARNING 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -279034,20 +278319,20 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 7 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 3.524 0.910 387.2 +67: Time: 0.036 0.009 397.9 67: (ns/day) (hour/ns) -67: Performance: 0.854 28.095 -67: +67: Performance: 85.700 0.280 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (1642 ms) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/10 (42 ms) 67: [ RUN ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 +67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 67: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -279087,8 +278372,6 @@ 67: 67: Note that mdrun will redetermine rlist based on the actual pair-list setup 67: -67: This run will generate roughly 0 Mb of data -67: 67: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11_input.mdp]: 67: You are using a plain Coulomb cut-off, which might produce artifacts. 67: You might want to consider using PME electrostatics. @@ -279098,7 +278381,9 @@ 67: There were 4 NOTEs 67: 67: There was 1 WARNING -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/FreezeWorks_FreezeGroupTest_WithinTolerances_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Changing nstlist from 8 to 100, rlist from 0.734 to 0.829 67: @@ -279115,19 +278400,19 @@ 67: 67: Writing final coordinates. 67: -67: NOTE: 100 % of the run time was spent communicating energies, +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 3.430 0.880 389.8 +67: Time: 0.037 0.009 398.1 67: (ns/day) (hour/ns) -67: Performance: 0.884 27.157 +67: Performance: 83.476 0.288 67: 67: 67: 67: -67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (1333 ms) -67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (7200 ms total) +67: [ OK ] FreezeWorks/FreezeGroupTest.WithinTolerances/11 (42 ms) +67: [----------] 12 tests from FreezeWorks/FreezeGroupTest (295 ms total) 67: 67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 @@ -279146,16 +278431,8 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to -1077807107 -67: -67: Velocities were taken from a Maxwell distribution at 0 K +67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -279165,8 +278442,16 @@ 67: 67: There were 3 NOTEs 67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to 1583315914 +67: +67: Velocities were taken from a Maxwell distribution at 0 K +67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -279185,31 +278470,21 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 18.4%. +67: Average load imbalance: 2.5%. 67: The balanceable part of the MD step is 51%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 9.3%. -67: -67: NOTE: 9.3 % of the available CPU time was lost due to load imbalance -67: in the domain decomposition. -67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -67: You can also consider manually changing the decomposition (option -dd); -67: e.g. by using fewer domains along the box dimension in which there is -67: considerable inhomogeneity in the simulated system. +67: Part of the total run time spent waiting due to load imbalance: 1.3%. 67: -67: NOTE: 13 % of the run time was spent in domain decomposition, -67: 4 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 10 % of the run time was spent communicating energies, +67: NOTE: 45 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 3.344 0.842 397.0 +67: Time: 0.030 0.008 396.5 67: (ns/day) (hour/ns) -67: Performance: 1.846 12.999 +67: Performance: 203.471 0.118 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (1093 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/0 (14 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1_input.mdp]: @@ -279233,7 +278508,7 @@ 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -539041793 +67: Setting gen_seed to -1090548249 67: 67: Velocities were taken from a Maxwell distribution at 0 K 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 @@ -279245,7 +278520,7 @@ 67: There were 3 NOTEs 67: 67: This run will generate roughly 0 Mb of data -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used 67: Using 2 MPI processes @@ -279264,25 +278539,21 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 7.5%. -67: The balanceable part of the MD step is 1%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 0.1%. -67: +67: Average load imbalance: 0.5%. +67: The balanceable part of the MD step is 53%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.3%. 67: -67: NOTE: 37 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 37 % of the run time was spent communicating energies, +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.304 0.076 398.1 +67: Time: 0.032 0.008 396.3 67: (ns/day) (hour/ns) -67: Performance: 20.359 1.179 +67: Performance: 193.615 0.124 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (164 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/1 (16 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: @@ -279299,27 +278570,27 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: -67: Generating 1-4 interactions: fudge = 0.5 67: Generated 3 of the 3 non-bonded parameter combinations +67: Generating 1-4 interactions: fudge = 0.5 +67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 +67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 +67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature +67: Net Acceleration in X direction, will not be corrected +67: Net Acceleration in Y direction, will not be corrected +67: Net Acceleration in Z direction, will not be corrected +67: +67: There were 3 NOTEs 67: 67: Generated 3 of the 3 1-4 parameter combinations 67: 67: Excluding 2 bonded neighbours molecule type 'SOL' 67: -67: Setting gen_seed to -404885922 +67: Setting gen_seed to 1792065469 67: 67: Velocities were taken from a Maxwell distribution at 0 K 67: 67: This run will generate roughly 0 Mb of data -67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 -67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 -67: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -67: Net Acceleration in X direction, will not be corrected -67: Net Acceleration in Y direction, will not be corrected -67: Net Acceleration in Z direction, will not be corrected -67: -67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because an NVE ensemble is used 67: Using 2 MPI processes @@ -279338,43 +278609,22 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 50.8%. -67: The balanceable part of the MD step is 39%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 19.9%. -67: -67: NOTE: 19.9 % of the available CPU time was lost due to load imbalance -67: in the domain decomposition. -67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -67: You can also consider manually changing the decomposition (option -dd); -67: e.g. by using fewer domains along the box dimension in which there is -67: considerable inhomogeneity in the simulated system. +67: Average load imbalance: 0.4%. +67: The balanceable part of the MD step is 58%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.2%. 67: -67: NOTE: 12 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 22 % of the run time was spent communicating energies, +67: NOTE: 47 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 1.280 0.320 399.5 +67: Time: 0.049 0.012 397.7 67: (ns/day) (hour/ns) -67: Performance: 4.854 4.944 +67: Performance: 125.355 0.191 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (408 ms) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/2 (19 ms) 67: [ RUN ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 -67: Generated 3 of the 3 non-bonded parameter combinations -67: -67: Generated 3 of the 3 1-4 parameter combinations -67: -67: Excluding 2 bonded neighbours molecule type 'SOL' -67: -67: Setting gen_seed to 1060092655 -67: -67: Velocities were taken from a Maxwell distribution at 0 K -67: -67: This run will generate roughly 0 Mb of data 67: 67: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 67: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -279390,6 +278640,7 @@ 67: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3_input.mdp]: 67: Setting nstcalcenergy (100) equal to nstenergy (4) 67: +67: Generated 3 of the 3 non-bonded parameter combinations 67: Generating 1-4 interactions: fudge = 0.5 67: Number of degrees of freedom in T-Coupling group FirstWaterMolecule is 6.00 67: Number of degrees of freedom in T-Coupling group SecondWaterMolecule is 6.00 @@ -279398,7 +278649,17 @@ 67: Net Acceleration in Z direction, will not be corrected 67: 67: There were 3 NOTEs -67: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +67: +67: Generated 3 of the 3 1-4 parameter combinations +67: +67: Excluding 2 bonded neighbours molecule type 'SOL' +67: +67: Setting gen_seed to -269033607 +67: +67: Velocities were taken from a Maxwell distribution at 0 K +67: +67: This run will generate roughly 0 Mb of data +67: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 67: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/AccelerationWorks_AccelerationGroupTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 67: Can not increase nstlist because verlet-buffer-tolerance is not set or used 67: Using 2 MPI processes @@ -279417,39 +278678,29 @@ 67: 67: Dynamic load balancing report: 67: DLB was off during the run due to low measured imbalance. -67: Average load imbalance: 49.0%. -67: The balanceable part of the MD step is 35%, load imbalance is computed from this. -67: Part of the total run time spent waiting due to load imbalance: 17.2%. -67: -67: NOTE: 17.2 % of the available CPU time was lost due to load imbalance -67: in the domain decomposition. -67: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -67: You can also consider manually changing the decomposition (option -dd); -67: e.g. by using fewer domains along the box dimension in which there is -67: considerable inhomogeneity in the simulated system. +67: Average load imbalance: 0.8%. +67: The balanceable part of the MD step is 58%, load imbalance is computed from this. +67: Part of the total run time spent waiting due to load imbalance: 0.5%. 67: -67: NOTE: 10 % of the run time was spent in domain decomposition, -67: 0 % of the run time was spent in pair search, -67: you might want to increase nstlist (this has no effect on accuracy) 67: -67: NOTE: 14 % of the run time was spent communicating energies, +67: NOTE: 46 % of the run time was spent communicating energies, 67: you might want to increase some nst* mdp options 67: 67: Core t (s) Wall t (s) (%) -67: Time: 0.865 0.217 399.4 +67: Time: 0.037 0.009 396.8 67: (ns/day) (hour/ns) -67: Performance: 7.182 3.342 +67: Performance: 166.941 0.144 67: 67: -67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (296 ms) -67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (1979 ms total) +67: [ OK ] AccelerationWorks/AccelerationGroupTest.WithinTolerances/3 (16 ms) +67: [----------] 4 tests from AccelerationWorks/AccelerationGroupTest (67 ms total) 67: 67: [----------] Global test environment tear-down -67: [==========] 28 tests from 7 test suites ran. (33602 ms total) +67: [==========] 28 tests from 7 test suites ran. (2189 ms total) 67: [ PASSED ] 27 tests. 67: [ SKIPPED ] 1 test, listed below: 67: [ SKIPPED ] FreezeWorks/FreezeGroupTest.WithinTolerances/5 -67/91 Test #67: MdrunTestsTwoRanks ........................... Passed 35.06 sec +67/91 Test #67: MdrunTestsTwoRanks ........................... Passed 2.64 sec test 68 Start 68: MdrunSingleRankAlgorithmsTests @@ -279476,7 +278727,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DispersionCorrectionTest_DispersionCorrectionCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Changing nstlist from 10 to 40, rlist from 1.023 to 1.158 68: @@ -279492,7 +278743,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Alanine dipeptide in vacuo' 68: 200 steps, 0.4 ps. -68: Setting the LD random seed to -117450756 +68: Setting the LD random seed to 1001648031 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -279525,11 +278776,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.606 0.303 199.9 +68: Time: 0.049 0.025 199.3 68: (ns/day) (hour/ns) -68: Performance: 114.482 0.210 -68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (565 ms) -68: [----------] 1 test from DispersionCorrectionTest (565 ms total) +68: Performance: 1410.165 0.017 +68: [ OK ] DispersionCorrectionTest.DispersionCorrectionCanRun (64 ms) +68: [----------] 1 test from DispersionCorrectionTest (64 ms total) 68: 68: [----------] 1 test from OriresTest 68: [ RUN ] OriresTest.OriresCanRun @@ -279543,7 +278794,7 @@ 68: 68: 68: There was 1 NOTE -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Changing nstlist from 10 to 25, rlist from 1.07 to 1.203 68: @@ -279557,7 +278808,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'GUANINE NUCLEOTIDE-BINDING PROTEIN G(T), ALPHA-1' 68: 10 steps, 0.0 ps. -68: Setting the LD random seed to -1092886792 +68: Setting the LD random seed to -604241953 68: 68: Generated 2145 of the 2145 non-bonded parameter combinations 68: @@ -279584,11 +278835,11 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.400 0.200 199.8 +68: Time: 0.019 0.010 198.8 68: (ns/day) (hour/ns) -68: Performance: 9.494 2.528 -68: [ OK ] OriresTest.OriresCanRun (2569 ms) -68: [----------] 1 test from OriresTest (2569 ms total) +68: Performance: 198.006 0.121 +68: [ OK ] OriresTest.OriresCanRun (355 ms) +68: [----------] 1 test from OriresTest (355 ms total) 68: 68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 @@ -279608,7 +278859,7 @@ 68: 68: 68: There were 2 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -279621,7 +278872,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to 2143714714 +68: Setting the LD random seed to -1288700434 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -279640,13 +278891,13 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.523 0.262 199.8 +68: Time: 0.029 0.014 199.2 68: (ns/day) (hour/ns) -68: Performance: 17.320 1.386 +68: Performance: 316.246 0.076 68: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 trr version: GMX_trn_file (single precision) 68: -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (2946 ms) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/0 (607 ms) 68: [ RUN ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/1 68: Test system 'epsilon-surface-constraint' cannot run with 1 ranks. 68: The supported numbers are > 1. @@ -279678,7 +278929,7 @@ 68: 68: 68: There were 4 NOTEs -68: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +68: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 68: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 68: Can not increase nstlist because an NVE ensemble is used 68: Using 1 MPI process @@ -279691,7 +278942,7 @@ 68: Consider using -pin on (and -pinoffset in case you run multiple jobs). 68: starting mdrun 'Dipoles' 68: 20 steps, 0.1 ps. -68: Setting the LD random seed to 1603541495 +68: Setting the LD random seed to -52435532 68: 68: Generated 1 of the 1 non-bonded parameter combinations 68: @@ -279708,18 +278959,18 @@ 68: Writing final coordinates. 68: 68: Core t (s) Wall t (s) (%) -68: Time: 0.191 0.096 199.7 +68: Time: 0.023 0.011 199.3 68: (ns/day) (hour/ns) -68: Performance: 47.400 0.506 +68: Performance: 396.238 0.061 68: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.edr as single precision energy file 68: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.010 Reading energy frame 2 time 0.020 Reading energy frame 3 time 0.030 Reading energy frame 4 time 0.040 Reading energy frame 5 time 0.050 Last energy frame read 5 time 0.050 -68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (1387 ms) -68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (4334 ms total) +68: [ OK ] EwaldSurfaceTerm/EwaldSurfaceTermTest.WithinTolerances/2 (219 ms) +68: [----------] 3 tests from EwaldSurfaceTerm/EwaldSurfaceTermTest (827 ms total) 68: 68: [----------] Global test environment tear-down -68: [==========] 5 tests from 3 test suites ran. (8217 ms total) +68: [==========] 5 tests from 3 test suites ran. (1394 ms total) 68: [ PASSED ] 5 tests. -68/91 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 9.06 sec +68/91 Test #68: MdrunSingleRankAlgorithmsTests ............... Passed 1.70 sec test 69 Start 69: Minimize1RankTests @@ -279755,6 +279006,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279764,9 +279017,7 @@ 69: 69: 69: There were 4 NOTEs -69: -69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -279787,11 +279038,11 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -4.7991047e+01 -69: Maximum force = 1.8629713e+02 on atom 13 -69: Norm of force = 8.7721867e+01 +69: Potential Energy = -4.7991062e+01 +69: Maximum force = 1.8629750e+02 on atom 13 +69: Norm of force = 8.7721970e+01 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (2545 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (212 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -279829,7 +279080,7 @@ 69: There were 4 NOTEs 69: 69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -279843,7 +279094,7 @@ 69: Polak-Ribiere Conjugate Gradients: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: F-max = 3.02331e+02 on atom 3 +69: F-max = 3.02330e+02 on atom 3 69: F-Norm = 1.18024e+02 69: 69: @@ -279853,11 +279104,11 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -5.5862484e+01 -69: Maximum force = 4.2726132e+02 on atom 13 -69: Norm of force = 1.8452547e+02 +69: Potential Energy = -5.5862370e+01 +69: Maximum force = 4.2727301e+02 on atom 13 +69: Norm of force = 1.8452934e+02 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (1733 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (195 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -279870,8 +279121,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generated 20503 of the 20503 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 1 +69: Generated 20503 of the 20503 non-bonded parameter combinations 69: 69: Generated 17396 of the 20503 1-4 parameter combinations 69: @@ -279887,6 +279138,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279896,9 +279149,7 @@ 69: 69: 69: There were 4 NOTEs -69: -69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -279919,11 +279170,11 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 3.1937714e+02 -69: Maximum force = 9.9988643e+03 on atom 9 -69: Norm of force = 4.6166996e+03 +69: Potential Energy = 3.1937723e+02 +69: Maximum force = 9.9988623e+03 on atom 9 +69: Norm of force = 4.6166987e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (547 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (52 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -279957,6 +279208,8 @@ 69: 69: 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -279966,9 +279219,7 @@ 69: 69: 69: There were 5 NOTEs -69: -69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -279992,11 +279243,11 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.5174426e+02 -69: Maximum force = 7.4208862e+03 on atom 9 -69: Norm of force = 3.5692992e+03 +69: Potential Energy = 1.5174380e+02 +69: Maximum force = 7.4208838e+03 on atom 9 +69: Norm of force = 3.5693002e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (567 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (54 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -280018,6 +279269,12 @@ 69: 69: turning all bonds into constraints... 69: +69: NOTE 3 [file unknown]: +69: You are using constraints on all bonds, whereas the forcefield has been +69: parametrized only with constraints involving hydrogen atoms. We suggest +69: using constraints = h-bonds instead, this will also improve performance. +69: +69: 69: Cleaning up constraints and constant bonded interactions with virtual sites 69: 69: Removed 18 Angles with virtual sites, 21 left @@ -280027,12 +279284,6 @@ 69: Converted 15 Constraints with virtual sites to connections, 7 left 69: 69: This run will generate roughly 0 Mb of data -69: -69: NOTE 3 [file unknown]: -69: You are using constraints on all bonds, whereas the forcefield has been -69: parametrized only with constraints involving hydrogen atoms. We suggest -69: using constraints = h-bonds instead, this will also improve performance. -69: 69: Number of degrees of freedom in T-Coupling group System is 23.00 69: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 69: @@ -280051,7 +279302,7 @@ 69: 69: 69: There were 5 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -280074,11 +279325,11 @@ 69: writing lowest energy coordinates. 69: 69: Steepest Descents did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.5698431e+02 -69: Maximum force = 4.5699695e+02 on atom 17 -69: Norm of force = 1.8327127e+02 +69: Potential Energy = -1.5698462e+02 +69: Maximum force = 4.5705045e+02 on atom 17 +69: Norm of force = 1.8327341e+02 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (92 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (11 ms) 69: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -280091,8 +279342,8 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: -69: Generated 2145 of the 2145 non-bonded parameter combinations 69: Generating 1-4 interactions: fudge = 0.5 +69: Generated 2145 of the 2145 non-bonded parameter combinations 69: 69: Generated 2145 of the 2145 1-4 parameter combinations 69: @@ -280137,7 +279388,7 @@ 69: There were 6 NOTEs 69: 69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Update groups can not be used for this system because an incompatible virtual site type is used 69: @@ -280153,8 +279404,8 @@ 69: Polak-Ribiere Conjugate Gradients: 69: Tolerance (Fmax) = 1.00000e+01 69: Number of steps = 4 -69: F-max = 1.06801e+03 on atom 28 -69: F-Norm = 4.26922e+02 +69: F-max = 1.06799e+03 on atom 28 +69: F-Norm = 4.26916e+02 69: 69: 69: Energy minimization reached the maximum number of steps before the forces @@ -280163,12 +279414,12 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = -1.6941071e+02 -69: Maximum force = 2.1830020e+02 on atom 17 -69: Norm of force = 7.9207704e+01 +69: Potential Energy = -1.6941095e+02 +69: Maximum force = 2.1832568e+02 on atom 17 +69: Norm of force = 7.9213569e+01 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (121 ms) -69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (5609 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +69: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (536 ms total) 69: 69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -280183,6 +279434,9 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: +69: Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: @@ -280194,13 +279448,10 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: @@ -280221,7 +279472,7 @@ 69: Maximum force = 4.0132279e+00 on atom 1 69: Norm of force = 1.6383933e+00 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (245 ms) +69: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (6 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -280234,6 +279485,9 @@ 69: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 69: setting nstcomm equal to nstcalcenergy for less overhead 69: +69: Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -280245,13 +279499,10 @@ 69: 69: 69: There were 3 NOTEs -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' 69: 69: This run will generate roughly 0 Mb of data +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: @@ -280275,7 +279526,7 @@ 69: Maximum force = 2.5781672e+00 on atom 1 69: Norm of force = 1.0525324e+00 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (32 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (5 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -280292,8 +279543,13 @@ 69: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 69: +69: Generated 1 of the 1 non-bonded parameter combinations +69: +69: Excluding 1 bonded neighbours molecule type 'Argon' 69: Number of degrees of freedom in T-Coupling group System is 33.00 69: +69: This run will generate roughly 0 Mb of data +69: 69: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 69: COM removal frequency is set to (4). 69: Other settings require a global communication frequency of 100. @@ -280305,13 +279561,8 @@ 69: There were 3 NOTEs 69: 69: There was 1 WARNING -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -69: Generated 1 of the 1 non-bonded parameter combinations -69: -69: Excluding 1 bonded neighbours molecule type 'Argon' -69: -69: This run will generate roughly 0 Mb of data 69: Using 1 MPI process 69: Using 2 OpenMP threads 69: @@ -280337,7 +279588,7 @@ 69: Maximum force = 2.5781672e+00 on atom 1 69: Norm of force = 1.0525324e+00 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (43 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (5 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -280376,7 +279627,7 @@ 69: There were 4 NOTEs 69: 69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -280401,7 +279652,7 @@ 69: Maximum force = 9.9704248e+03 on atom 9 69: Norm of force = 4.6227540e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (444 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (52 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -280440,7 +279691,7 @@ 69: There were 4 NOTEs 69: 69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -280464,11 +279715,11 @@ 69: writing lowest energy coordinates. 69: 69: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -69: Potential Energy = 1.5625757e+02 -69: Maximum force = 7.5018242e+03 on atom 9 -69: Norm of force = 3.6139019e+03 +69: Potential Energy = 1.5625763e+02 +69: Maximum force = 7.5018252e+03 on atom 9 +69: Norm of force = 3.6139025e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (344 ms) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (52 ms) 69: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 69: 69: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -280513,7 +279764,7 @@ 69: There was 1 WARNING 69: 69: This run will generate roughly 0 Mb of data -69: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +69: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 69: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 69: Using 1 MPI process 69: Using 2 OpenMP threads @@ -280547,17 +279798,17 @@ 69: 69: Low-Memory BFGS Minimizer converged to machine precision in 0 steps, 69: but did not reach the requested Fmax < 10. -69: Potential Energy = 5.6111731e+02 -69: Maximum force = 1.2685497e+04 on atom 10 -69: Norm of force = 6.0643635e+03 +69: Potential Energy = 5.6111725e+02 +69: Maximum force = 1.2685491e+04 on atom 10 +69: Norm of force = 6.0643622e+03 69: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (387 ms) -69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (1498 ms total) +69: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (51 ms) +69: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (174 ms total) 69: 69: [----------] Global test environment tear-down -69: [==========] 12 tests from 2 test suites ran. (7581 ms total) +69: [==========] 12 tests from 2 test suites ran. (781 ms total) 69: [ PASSED ] 12 tests. -69/91 Test #69: Minimize1RankTests ........................... Passed 8.92 sec +69/91 Test #69: Minimize1RankTests ........................... Passed 1.15 sec test 70 Start 70: Minimize2RankTests @@ -280604,7 +279855,7 @@ 70: There were 4 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes 70: Using 2 OpenMP threads per MPI process @@ -280625,11 +279876,11 @@ 70: writing lowest energy coordinates. 70: 70: Steepest Descents did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = -4.7991032e+01 -70: Maximum force = 1.8629765e+02 on atom 13 -70: Norm of force = 8.7722064e+01 +70: Potential Energy = -4.7990963e+01 +70: Maximum force = 1.8629601e+02 on atom 13 +70: Norm of force = 8.7721907e+01 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (3901 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/0 (312 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -280667,7 +279918,7 @@ 70: There were 4 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes 70: Using 2 OpenMP threads per MPI process @@ -280691,11 +279942,11 @@ 70: writing lowest energy coordinates. 70: 70: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = -5.5862144e+01 -70: Maximum force = 4.2727667e+02 on atom 13 -70: Norm of force = 1.8453053e+02 +70: Potential Energy = -5.5862366e+01 +70: Maximum force = 4.2726111e+02 on atom 13 +70: Norm of force = 1.8452509e+02 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (3287 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/1 (776 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -280708,8 +279959,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generated 20503 of the 20503 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 1 +70: Generated 20503 of the 20503 non-bonded parameter combinations 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -280736,7 +279987,7 @@ 70: There were 4 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes 70: Using 2 OpenMP threads per MPI process @@ -280757,11 +280008,11 @@ 70: writing lowest energy coordinates. 70: 70: Steepest Descents did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = 3.1937704e+02 -70: Maximum force = 9.9988633e+03 on atom 9 -70: Norm of force = 4.6166993e+03 +70: Potential Energy = 3.1937708e+02 +70: Maximum force = 9.9988643e+03 on atom 9 +70: Norm of force = 4.6166990e+03 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (802 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/2 (185 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -280774,8 +280025,8 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: -70: Generated 20503 of the 20503 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 1 +70: Generated 20503 of the 20503 non-bonded parameter combinations 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -280806,7 +280057,7 @@ 70: There were 5 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes 70: Using 2 OpenMP threads per MPI process @@ -280830,11 +280081,11 @@ 70: writing lowest energy coordinates. 70: 70: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = 1.5174426e+02 -70: Maximum force = 7.4208862e+03 on atom 9 -70: Norm of force = 3.5692992e+03 +70: Potential Energy = 1.5174432e+02 +70: Maximum force = 7.4208867e+03 on atom 9 +70: Norm of force = 3.5692995e+03 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (512 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/3 (275 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -280889,7 +280140,7 @@ 70: There were 5 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -280912,11 +280163,11 @@ 70: writing lowest energy coordinates. 70: 70: Steepest Descents did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = -1.5698425e+02 -70: Maximum force = 4.5699695e+02 on atom 17 -70: Norm of force = 1.8327127e+02 +70: Potential Energy = -1.5698450e+02 +70: Maximum force = 4.5703421e+02 on atom 17 +70: Norm of force = 1.8327605e+02 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (1145 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 3.000 Last energy frame read 2 time 3.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/4 (242 ms) 70: [ RUN ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -280938,16 +280189,6 @@ 70: 70: turning all bonds into constraints... 70: -70: Cleaning up constraints and constant bonded interactions with virtual sites -70: -70: Removed 18 Angles with virtual sites, 21 left -70: -70: Removed 10 Proper Dih.s with virtual sites, 44 left -70: -70: Converted 15 Constraints with virtual sites to connections, 7 left -70: -70: This run will generate roughly 0 Mb of data -70: 70: NOTE 3 [file unknown]: 70: You are using constraints on all bonds, whereas the forcefield has been 70: parametrized only with constraints involving hydrogen atoms. We suggest @@ -280957,6 +280198,14 @@ 70: NOTE 4 [file unknown]: 70: For accurate cg with LINCS constraints, lincs-order should be 8 or more. 70: +70: +70: Cleaning up constraints and constant bonded interactions with virtual sites +70: +70: Removed 18 Angles with virtual sites, 21 left +70: +70: Removed 10 Proper Dih.s with virtual sites, 44 left +70: +70: Converted 15 Constraints with virtual sites to connections, 7 left 70: Number of degrees of freedom in T-Coupling group System is 23.00 70: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 70: @@ -280975,7 +280224,9 @@ 70: 70: 70: There were 6 NOTEs -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: +70: This run will generate roughly 0 Mb of data +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Update groups can not be used for this system because an incompatible virtual site type is used 70: @@ -280991,8 +280242,8 @@ 70: Polak-Ribiere Conjugate Gradients: 70: Tolerance (Fmax) = 1.00000e+01 70: Number of steps = 4 -70: F-max = 1.06801e+03 on atom 28 -70: F-Norm = 4.26922e+02 +70: F-max = 1.06799e+03 on atom 28 +70: F-Norm = 4.26916e+02 70: 70: 70: Energy minimization reached the maximum number of steps before the forces @@ -281001,12 +280252,12 @@ 70: writing lowest energy coordinates. 70: 70: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = -1.6941101e+02 -70: Maximum force = 2.1832886e+02 on atom 17 -70: Norm of force = 7.9206610e+01 +70: Potential Energy = -1.6941095e+02 +70: Maximum force = 2.1832578e+02 on atom 17 +70: Norm of force = 7.9213586e+01 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (871 ms) -70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (10533 ms total) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWorkWithConstraints/EnergyMinimizationTest.WithinTolerances/5 (9 ms) +70: [----------] 6 tests from MinimizersWorkWithConstraints/EnergyMinimizationTest (1802 ms total) 70: 70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 @@ -281021,8 +280272,12 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: +70: Generated 1 of the 1 non-bonded parameter combinations +70: +70: Excluding 1 bonded neighbours molecule type 'Argon' 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: +70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_input.mdp]: 70: COM removal frequency is set to (4). 70: Other settings require a global communication frequency of 100. @@ -281032,12 +280287,8 @@ 70: 70: 70: There were 3 NOTEs -70: Generated 1 of the 1 non-bonded parameter combinations -70: -70: Excluding 1 bonded neighbours molecule type 'Argon' -70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes 70: Using 2 OpenMP threads per MPI process @@ -281059,7 +280310,7 @@ 70: Maximum force = 4.0132279e+00 on atom 3 70: Norm of force = 1.6383933e+00 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_0_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (597 ms) +70: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/0 (222 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -281072,6 +280323,7 @@ 70: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 70: setting nstcomm equal to nstcalcenergy for less overhead 70: +70: Generated 1 of the 1 non-bonded parameter combinations 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_input.mdp]: @@ -281083,12 +280335,11 @@ 70: 70: 70: There were 3 NOTEs -70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes 70: Using 2 OpenMP threads per MPI process @@ -281113,7 +280364,7 @@ 70: Maximum force = 2.5781672e+00 on atom 3 70: Norm of force = 1.0525324e+00 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_1_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (757 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Last energy frame read 1 time 0.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/1 (6 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -281130,6 +280381,7 @@ 70: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: 70: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 70: +70: Generated 1 of the 1 non-bonded parameter combinations 70: Number of degrees of freedom in T-Coupling group System is 33.00 70: 70: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_2_input.mdp]: @@ -281143,12 +280395,11 @@ 70: There were 3 NOTEs 70: 70: There was 1 WARNING -70: Generated 1 of the 1 non-bonded parameter combinations 70: 70: Excluding 1 bonded neighbours molecule type 'Argon' 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (16 ms) +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/2 (3 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_input.mdp]: @@ -281187,7 +280438,7 @@ 70: There were 4 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes 70: Using 2 OpenMP threads per MPI process @@ -281212,7 +280463,7 @@ 70: Maximum force = 9.9704248e+03 on atom 9 70: Norm of force = 4.6227568e+03 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_3_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (1253 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Last energy frame read 4 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/3 (78 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_input.mdp]: @@ -281251,7 +280502,7 @@ 70: There were 4 NOTEs 70: 70: This run will generate roughly 0 Mb of data -70: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +70: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 70: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 70: Using 2 MPI processes 70: Using 2 OpenMP threads per MPI process @@ -281275,11 +280526,11 @@ 70: writing lowest energy coordinates. 70: 70: Polak-Ribiere Conjugate Gradients did not converge to Fmax < 10 in 5 steps. -70: Potential Energy = 1.5625761e+02 +70: Potential Energy = 1.5625764e+02 70: Maximum force = 7.5018237e+03 on atom 9 70: Norm of force = 3.6139019e+03 70: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_4_minimize.edr as single precision energy file -70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (1829 ms) +70: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.000 Reading energy frame 2 time 4.000 Last energy frame read 2 time 4.000 [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/4 (134 ms) 70: [ RUN ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 70: 70: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: @@ -281296,8 +280547,8 @@ 70: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MinimizersWork_EnergyMinimizationTest_WithinTolerances_5_input.mdp]: 70: For efficient BFGS minimization, use switch/shift/pme instead of cut-off. 70: -70: Generated 20503 of the 20503 non-bonded parameter combinations 70: Generating 1-4 interactions: fudge = 1 +70: Generated 20503 of the 20503 non-bonded parameter combinations 70: 70: Generated 17396 of the 20503 1-4 parameter combinations 70: @@ -281324,13 +280575,13 @@ 70: There was 1 WARNING 70: 70: This run will generate roughly 0 Mb of data -70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (367 ms) -70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (4876 ms total) +70: [ OK ] MinimizersWork/EnergyMinimizationTest.WithinTolerances/5 (59 ms) +70: [----------] 6 tests from MinimizersWork/EnergyMinimizationTest (505 ms total) 70: 70: [----------] Global test environment tear-down -70: [==========] 12 tests from 2 test suites ran. (16034 ms total) +70: [==========] 12 tests from 2 test suites ran. (2397 ms total) 70: [ PASSED ] 12 tests. -70/91 Test #70: Minimize2RankTests ........................... Passed 17.38 sec +70/91 Test #70: Minimize2RankTests ........................... Passed 2.78 sec test 71 Start 71: MdrunNonIntegratorTests @@ -281351,9 +280602,9 @@ 71: 71: Coulomb LJ comb. SIMD Mcycles Mcycles/it. pairs/cycle 71: total useful -71: Ewald all geom. 4xM 41.079 41.0785 0.0290 0.0153 -71: [ OK ] NonbondedBenchTest.BasicEndToEndTest (79 ms) -71: [----------] 1 test from NonbondedBenchTest (79 ms total) +71: Ewald all geom. 4xM 19.029 19.0288 0.0626 0.0331 +71: [ OK ] NonbondedBenchTest.BasicEndToEndTest (26 ms) +71: [----------] 1 test from NonbondedBenchTest (26 ms total) 71: 71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 @@ -281375,7 +280626,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281405,10 +280656,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.082 0.041 199.2 +71: Time: 1.946 0.973 200.0 71: (ns/day) (hour/ns) -71: Performance: 35.801 0.670 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 1.509 15.900 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281424,18 +280675,18 @@ 71: trr version: GMX_trn_file (single precision) 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 79 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.102 0.051 199.8 +71: Time: 0.001 0.001 192.9 71: (ns/day) (hour/ns) -71: Performance: 28.778 0.834 +71: Performance: 2496.189 0.010 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (194 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/0 (1044 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_input.mdp]: @@ -281455,7 +280706,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281485,10 +280736,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.133 0.066 199.8 +71: Time: 2.349 1.174 200.0 71: (ns/day) (hour/ns) -71: Performance: 22.098 1.086 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 1.251 19.189 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281503,18 +280754,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 26 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 191.1 +71: Time: 0.001 0.000 192.5 71: (ns/day) (hour/ns) -71: Performance: 1412.332 0.017 +71: Performance: 3193.672 0.008 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (131 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/1 (1183 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_input.mdp]: @@ -281529,7 +280780,7 @@ 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 71: @@ -281560,10 +280811,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.280 0.140 199.7 +71: Time: 0.015 0.007 199.0 71: (ns/day) (hour/ns) -71: Performance: 10.462 2.294 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 197.854 0.121 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.712 to 0.744 71: @@ -281579,15 +280830,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: +71: NOTE: 18 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.034 0.017 199.0 +71: Time: 0.001 0.000 192.5 71: (ns/day) (hour/ns) -71: Performance: 84.846 0.283 +71: Performance: 2951.890 0.008 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_2_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (266 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/2 (16 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_input.mdp]: @@ -281602,7 +280856,7 @@ 71: Number of degrees of freedom in T-Coupling group System is 33.00 71: 71: There were 2 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 71: @@ -281633,10 +280887,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.263 0.132 199.7 +71: Time: 0.024 0.012 199.4 71: (ns/day) (hour/ns) -71: Performance: 11.168 2.149 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 120.017 0.200 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 71: @@ -281652,18 +280906,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 190.7 +71: Time: 0.001 0.000 193.1 71: (ns/day) (hour/ns) -71: Performance: 1306.041 0.018 +71: Performance: 3092.668 0.008 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_3_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (221 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/3 (20 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_input.mdp]: @@ -281690,7 +280944,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281722,10 +280976,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.160 0.080 199.6 +71: Time: 0.130 0.065 199.8 71: (ns/day) (hour/ns) -71: Performance: 18.300 1.311 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 22.655 1.059 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281740,15 +280994,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: +71: NOTE: 19 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.001 0.009 15.9 +71: Time: 0.001 0.001 193.0 71: (ns/day) (hour/ns) -71: Performance: 164.484 0.146 +71: Performance: 2829.855 0.008 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_4_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (3014 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/4 (281 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_input.mdp]: @@ -281775,7 +281032,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281806,14 +281063,11 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 29 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.362 0.181 199.9 +71: Time: 0.033 0.017 199.5 71: (ns/day) (hour/ns) -71: Performance: 8.119 2.956 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 88.461 0.271 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -281828,18 +281082,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 50 % of the run time was spent in pair search, +71: NOTE: 18 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.210 0.105 199.9 +71: Time: 0.001 0.000 192.8 71: (ns/day) (hour/ns) -71: Performance: 13.971 1.718 +71: Performance: 3033.281 0.008 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_5_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (2306 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/5 (215 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_input.mdp]: @@ -281861,7 +281115,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 71: @@ -281894,10 +281148,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.128 0.064 199.5 +71: Time: 0.026 0.013 199.2 71: (ns/day) (hour/ns) -71: Performance: 22.883 1.049 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 112.500 0.213 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 100, rlist from 0.735 to 0.831 71: @@ -281913,18 +281167,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 23 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.001 190.8 +71: Time: 0.001 0.001 193.4 71: (ns/day) (hour/ns) -71: Performance: 1538.994 0.016 +71: Performance: 2731.971 0.009 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_6_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (1848 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/6 (228 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_input.mdp]: @@ -281946,7 +281200,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 71: @@ -281979,10 +281233,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.120 0.060 199.6 +71: Time: 0.025 0.012 199.2 71: (ns/day) (hour/ns) -71: Performance: 24.428 0.982 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 117.933 0.204 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 71: @@ -281998,18 +281252,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 190.3 +71: Time: 0.001 0.001 193.3 71: (ns/day) (hour/ns) -71: Performance: 949.829 0.025 +71: Performance: 2706.763 0.009 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_7_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (881 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/7 (222 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_input.mdp]: @@ -282049,7 +281303,7 @@ 71: 71: 71: There were 6 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -282093,10 +281347,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.064 0.032 199.2 +71: Time: 0.015 0.007 198.4 71: (ns/day) (hour/ns) -71: Performance: 46.027 0.521 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 199.656 0.120 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -282113,18 +281367,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 42 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.059 0.030 199.6 +71: Time: 0.002 0.001 194.9 71: (ns/day) (hour/ns) -71: Performance: 49.357 0.486 +71: Performance: 1880.523 0.013 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_8_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (190 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/8 (21 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_input.mdp]: @@ -282164,7 +281418,7 @@ 71: 71: 71: There were 6 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -282208,10 +281462,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.053 0.026 199.3 +71: Time: 0.015 0.007 198.4 71: (ns/day) (hour/ns) -71: Performance: 55.464 0.433 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 199.449 0.120 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Update groups can not be used for this system because an incompatible virtual site type is used @@ -282228,18 +281482,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 20 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 192.9 +71: Time: 0.002 0.001 194.8 71: (ns/day) (hour/ns) -71: Performance: 1113.830 0.022 +71: Performance: 1873.090 0.013 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_9_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (93 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/9 (21 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_input.mdp]: @@ -282273,7 +281527,7 @@ 71: 71: 71: There were 5 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 71: @@ -282318,10 +281572,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.120 0.060 199.7 +71: Time: 0.016 0.008 198.9 71: (ns/day) (hour/ns) -71: Performance: 24.439 0.982 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 179.882 0.133 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 80, rlist from 0.748 to 0.865 71: @@ -282339,18 +281593,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 24 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 192.9 +71: Time: 0.002 0.001 194.8 71: (ns/day) (hour/ns) -71: Performance: 1071.221 0.022 +71: Performance: 1769.777 0.014 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_10_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (679 ms) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/10 (89 ms) 71: [ RUN ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_input.mdp]: @@ -282384,7 +281638,7 @@ 71: 71: 71: There were 5 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 71: @@ -282429,10 +281683,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.113 0.057 199.6 +71: Time: 0.091 0.046 199.8 71: (ns/day) (hour/ns) -71: Performance: 25.935 0.925 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 32.235 0.745 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 25, rlist from 0.729 to 0.81 71: @@ -282450,19 +281704,19 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 21 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.001 194.0 +71: Time: 0.001 0.001 194.8 71: (ns/day) (hour/ns) -71: Performance: 1008.446 0.024 +71: Performance: 1923.983 0.012 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/NormalMdrunIsReproduced_MdrunRerunTest_WithinTolerances_11_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (240 ms) -71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (10069 ms total) +71: [ OK ] NormalMdrunIsReproduced/MdrunRerunTest.WithinTolerances/11 (84 ms) +71: [----------] 12 tests from NormalMdrunIsReproduced/MdrunRerunTest (3430 ms total) 71: 71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 @@ -282492,7 +281746,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282530,10 +281784,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.080 0.040 199.2 +71: Time: 0.020 0.010 198.9 71: (ns/day) (hour/ns) -71: Performance: 36.760 0.653 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 143.483 0.167 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282548,18 +281802,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 157.4 +71: Time: 0.002 0.001 184.8 71: (ns/day) (hour/ns) -71: Performance: 630.111 0.038 +71: Performance: 1686.448 0.014 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_0_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (181 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/0 (22 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_input.mdp]: @@ -282587,7 +281841,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282625,10 +281879,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.225 0.113 199.5 +71: Time: 0.020 0.010 198.9 71: (ns/day) (hour/ns) -71: Performance: 13.027 1.842 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 148.688 0.161 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282643,18 +281897,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 186.3 +71: Time: 0.002 0.001 186.0 71: (ns/day) (hour/ns) -71: Performance: 744.123 0.032 +71: Performance: 1584.922 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_1_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (235 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/1 (22 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_input.mdp]: @@ -282682,7 +281936,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282720,10 +281974,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.142 0.071 199.5 +71: Time: 0.091 0.046 199.7 71: (ns/day) (hour/ns) -71: Performance: 20.666 1.161 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 32.073 0.748 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282738,18 +281992,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 14 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.003 157.8 +71: Time: 0.002 0.001 186.0 71: (ns/day) (hour/ns) -71: Performance: 586.221 0.041 +71: Performance: 1570.779 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_2_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (297 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/2 (57 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_input.mdp]: @@ -282777,7 +282031,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282815,10 +282069,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.113 0.057 199.5 +71: Time: 0.017 0.009 198.8 71: (ns/day) (hour/ns) -71: Performance: 25.861 0.928 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 168.825 0.142 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282833,18 +282087,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 176.2 +71: Time: 0.002 0.001 187.5 71: (ns/day) (hour/ns) -71: Performance: 857.305 0.028 +71: Performance: 1641.512 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_3_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (240 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/3 (20 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_input.mdp]: @@ -282872,7 +282126,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282910,10 +282164,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.109 0.055 199.3 +71: Time: 0.016 0.008 198.7 71: (ns/day) (hour/ns) -71: Performance: 26.843 0.894 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 178.310 0.135 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -282928,18 +282182,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 158.2 +71: Time: 0.002 0.001 187.7 71: (ns/day) (hour/ns) -71: Performance: 611.291 0.039 +71: Performance: 1625.058 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_4_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (147 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/4 (21 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_input.mdp]: @@ -282967,7 +282221,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283005,10 +282259,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.096 0.048 199.3 +71: Time: 0.240 0.120 199.9 71: (ns/day) (hour/ns) -71: Performance: 30.613 0.784 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 12.209 1.966 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283023,18 +282277,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 14 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 156.0 +71: Time: 0.002 0.001 184.7 71: (ns/day) (hour/ns) -71: Performance: 634.132 0.038 +71: Performance: 1377.901 0.017 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_5_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (328 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/5 (133 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_input.mdp]: @@ -283062,7 +282316,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283100,10 +282354,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.078 0.039 199.1 +71: Time: 0.034 0.017 199.2 71: (ns/day) (hour/ns) -71: Performance: 37.616 0.638 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 86.325 0.278 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283118,18 +282372,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 23 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 161.2 +71: Time: 0.002 0.001 184.5 71: (ns/day) (hour/ns) -71: Performance: 591.114 0.041 +71: Performance: 1333.173 0.018 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_6_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (264 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/6 (32 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_input.mdp]: @@ -283157,7 +282411,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283195,10 +282449,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.088 0.044 199.3 +71: Time: 0.020 0.010 198.7 71: (ns/day) (hour/ns) -71: Performance: 33.428 0.718 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 148.555 0.162 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283213,18 +282467,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 14 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.003 163.9 +71: Time: 0.002 0.001 181.3 71: (ns/day) (hour/ns) -71: Performance: 569.529 0.042 +71: Performance: 1408.780 0.017 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_7_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (280 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/7 (23 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_input.mdp]: @@ -283252,7 +282506,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283290,10 +282544,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.096 0.048 199.2 +71: Time: 0.019 0.010 198.8 71: (ns/day) (hour/ns) -71: Performance: 30.592 0.785 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 154.107 0.156 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283308,18 +282562,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 153.0 +71: Time: 0.002 0.001 184.8 71: (ns/day) (hour/ns) -71: Performance: 597.130 0.040 +71: Performance: 1633.676 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_8_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (209 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/8 (22 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_input.mdp]: @@ -283347,7 +282601,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283385,10 +282639,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.062 0.031 198.8 +71: Time: 0.021 0.010 198.8 71: (ns/day) (hour/ns) -71: Performance: 46.963 0.511 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 140.182 0.171 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283403,18 +282657,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 151.6 +71: Time: 0.002 0.001 185.2 71: (ns/day) (hour/ns) -71: Performance: 744.753 0.032 +71: Performance: 1301.351 0.018 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_9_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (94 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/9 (24 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_input.mdp]: @@ -283442,7 +282696,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283480,10 +282734,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.032 0.016 198.4 +71: Time: 0.026 0.013 199.0 71: (ns/day) (hour/ns) -71: Performance: 90.584 0.265 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 113.984 0.211 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283498,18 +282752,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 12 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 176.5 +71: Time: 0.003 0.002 192.5 71: (ns/day) (hour/ns) -71: Performance: 882.354 0.027 +71: Performance: 954.243 0.025 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_10_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (67 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/10 (29 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_input.mdp]: @@ -283537,7 +282791,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283574,14 +282828,11 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 61 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.457 0.228 199.9 +71: Time: 0.035 0.018 199.6 71: (ns/day) (hour/ns) -71: Performance: 6.430 3.733 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 83.788 0.286 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283596,18 +282847,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 155.4 +71: Time: 0.002 0.002 99.4 71: (ns/day) (hour/ns) -71: Performance: 660.795 0.036 +71: Performance: 896.869 0.027 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_11_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (395 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/11 (32 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_input.mdp]: @@ -283635,7 +282886,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283673,10 +282924,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.129 0.064 199.7 +71: Time: 0.029 0.015 199.5 71: (ns/day) (hour/ns) -71: Performance: 22.788 1.053 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 100.234 0.239 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283691,18 +282942,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 19 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 177.2 +71: Time: 0.002 0.001 153.5 71: (ns/day) (hour/ns) -71: Performance: 934.273 0.026 +71: Performance: 1378.826 0.017 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_12_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (220 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/12 (30 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_input.mdp]: @@ -283730,7 +282981,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283768,10 +283019,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.127 0.064 199.7 +71: Time: 0.034 0.017 199.5 71: (ns/day) (hour/ns) -71: Performance: 23.014 1.043 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 85.785 0.280 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283786,18 +283037,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 18 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 177.7 +71: Time: 0.002 0.001 186.8 71: (ns/day) (hour/ns) -71: Performance: 785.389 0.031 +71: Performance: 1552.960 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_13_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (163 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/13 (33 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_input.mdp]: @@ -283825,7 +283076,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283863,10 +283114,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.161 0.080 199.8 +71: Time: 0.046 0.023 199.7 71: (ns/day) (hour/ns) -71: Performance: 18.266 1.314 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 64.170 0.374 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283881,18 +283132,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 153.5 +71: Time: 0.002 0.001 186.4 71: (ns/day) (hour/ns) -71: Performance: 629.081 0.038 +71: Performance: 1512.544 0.016 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_14_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (249 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/14 (39 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_input.mdp]: @@ -283920,7 +283171,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283957,14 +283208,11 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: 58 % of the run time was spent in pair search, -71: you might want to increase nstlist (this has no effect on accuracy) -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.384 0.192 199.9 +71: Time: 0.034 0.017 199.5 71: (ns/day) (hour/ns) -71: Performance: 7.648 3.138 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 86.712 0.277 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -283979,18 +283227,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 12 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.002 0.002 146.0 +71: Time: 0.003 0.002 188.4 71: (ns/day) (hour/ns) -71: Performance: 910.792 0.026 +71: Performance: 925.570 0.026 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_15_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (275 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/15 (32 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_input.mdp]: @@ -284018,7 +283266,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284056,10 +283304,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.115 0.057 199.7 +71: Time: 0.022 0.011 199.4 71: (ns/day) (hour/ns) -71: Performance: 25.580 0.938 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 134.634 0.178 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284074,18 +283322,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 16 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 153.0 +71: Time: 0.002 0.001 136.6 71: (ns/day) (hour/ns) -71: Performance: 740.901 0.032 +71: Performance: 1004.663 0.024 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_16_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (268 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/16 (26 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_input.mdp]: @@ -284113,7 +283361,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284151,10 +283399,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.233 0.117 199.9 +71: Time: 0.035 0.017 199.6 71: (ns/day) (hour/ns) -71: Performance: 12.600 1.905 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 84.404 0.284 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284169,18 +283417,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 152.6 +71: Time: 0.002 0.001 140.1 71: (ns/day) (hour/ns) -71: Performance: 720.200 0.033 +71: Performance: 1244.816 0.019 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_17_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (372 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/17 (31 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_input.mdp]: @@ -284208,7 +283456,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284245,13 +283493,11 @@ 71: 71: Writing final coordinates. 71: -71: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.075 0.038 199.6 +71: Time: 0.028 0.014 199.5 71: (ns/day) (hour/ns) -71: Performance: 38.900 0.617 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 103.621 0.232 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284266,18 +283512,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 155.7 +71: Time: 0.002 0.001 186.8 71: (ns/day) (hour/ns) -71: Performance: 641.261 0.037 +71: Performance: 1667.278 0.014 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_18_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (206 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/18 (27 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_input.mdp]: @@ -284305,7 +283551,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284343,10 +283589,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.129 0.065 199.8 +71: Time: 0.030 0.015 199.5 71: (ns/day) (hour/ns) -71: Performance: 22.761 1.054 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 98.946 0.243 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284361,15 +283607,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: +71: NOTE: 20 % of the run time was spent in pair search, +71: you might want to increase nstlist (this has no effect on accuracy) +71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.022 0.012 189.6 +71: Time: 0.002 0.001 187.2 71: (ns/day) (hour/ns) -71: Performance: 126.317 0.190 +71: Performance: 1694.799 0.014 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_19_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (279 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/19 (28 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_input.mdp]: @@ -284397,7 +283646,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284434,13 +283683,11 @@ 71: 71: Writing final coordinates. 71: -71: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.090 0.045 199.7 +71: Time: 0.027 0.013 199.3 71: (ns/day) (hour/ns) -71: Performance: 32.759 0.733 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 110.146 0.218 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284455,18 +283702,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 12 % of the run time was spent in pair search, +71: NOTE: 11 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.003 151.9 +71: Time: 0.004 0.002 193.7 71: (ns/day) (hour/ns) -71: Performance: 508.888 0.047 +71: Performance: 735.330 0.033 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_20_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (217 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/20 (29 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_input.mdp]: @@ -284494,7 +283741,7 @@ 71: 71: 71: There were 4 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284532,10 +283779,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.157 0.078 199.8 +71: Time: 0.025 0.013 199.5 71: (ns/day) (hour/ns) -71: Performance: 18.729 1.281 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 115.818 0.207 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Can not increase nstlist because an NVE ensemble is used 71: Using 1 MPI process @@ -284550,18 +283797,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 13 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 178.9 +71: Time: 0.002 0.001 120.7 71: (ns/day) (hour/ns) -71: Performance: 706.977 0.034 +71: Performance: 1034.698 0.023 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_21_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (254 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/21 (26 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_input.mdp]: @@ -284583,7 +283830,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284622,10 +283869,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.099 0.049 199.3 +71: Time: 0.021 0.010 198.3 71: (ns/day) (hour/ns) -71: Performance: 29.681 0.809 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 141.678 0.169 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284641,18 +283888,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 17 % of the run time was spent in pair search, +71: NOTE: 15 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 178.6 +71: Time: 0.003 0.001 191.0 71: (ns/day) (hour/ns) -71: Performance: 640.062 0.037 +71: Performance: 1054.716 0.023 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_22_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (140 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/22 (33 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_input.mdp]: @@ -284674,7 +283921,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284712,13 +283959,11 @@ 71: 71: Writing final coordinates. 71: -71: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.132 0.066 199.1 +71: Time: 0.024 0.012 199.1 71: (ns/day) (hour/ns) -71: Performance: 22.194 1.081 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 121.917 0.197 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284734,18 +283979,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 148.7 +71: Time: 0.002 0.001 185.4 71: (ns/day) (hour/ns) -71: Performance: 661.789 0.036 +71: Performance: 1446.828 0.017 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_23_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (220 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/23 (34 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_input.mdp]: @@ -284767,7 +284012,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284806,10 +284051,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.182 0.091 199.5 +71: Time: 0.026 0.013 199.2 71: (ns/day) (hour/ns) -71: Performance: 16.072 1.493 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 114.360 0.210 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284825,18 +284070,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 161.3 +71: Time: 0.002 0.001 154.2 71: (ns/day) (hour/ns) -71: Performance: 624.363 0.038 +71: Performance: 1221.371 0.020 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_24_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (231 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/24 (36 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_input.mdp]: @@ -284858,7 +284103,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284897,10 +284142,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.103 0.052 199.4 +71: Time: 0.023 0.012 199.1 71: (ns/day) (hour/ns) -71: Performance: 28.327 0.847 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 127.211 0.189 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284916,18 +284161,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 19 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.002 177.3 +71: Time: 0.002 0.001 187.7 71: (ns/day) (hour/ns) -71: Performance: 695.484 0.035 +71: Performance: 1447.168 0.017 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_25_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (192 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/25 (36 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_input.mdp]: @@ -284949,7 +284194,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -284988,10 +284233,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.113 0.057 199.6 +71: Time: 0.028 0.014 199.2 71: (ns/day) (hour/ns) -71: Performance: 25.875 0.928 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 105.004 0.229 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285007,18 +284252,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 152.7 +71: Time: 0.002 0.001 184.9 71: (ns/day) (hour/ns) -71: Performance: 733.491 0.033 +71: Performance: 1357.557 0.018 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_26_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (261 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/26 (37 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_input.mdp]: @@ -285040,7 +284285,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285079,10 +284324,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.144 0.072 199.4 +71: Time: 0.023 0.012 198.9 71: (ns/day) (hour/ns) -71: Performance: 20.311 1.182 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 127.151 0.189 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285098,18 +284343,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 12 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 153.7 +71: Time: 0.003 0.002 190.9 71: (ns/day) (hour/ns) -71: Performance: 772.198 0.031 +71: Performance: 869.036 0.028 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_27_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (308 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/27 (36 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_input.mdp]: @@ -285131,7 +284376,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285170,10 +284415,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.422 0.211 199.8 +71: Time: 0.025 0.013 199.0 71: (ns/day) (hour/ns) -71: Performance: 6.952 3.452 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 116.143 0.207 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285189,18 +284434,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 20 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 154.4 +71: Time: 0.002 0.001 185.2 71: (ns/day) (hour/ns) -71: Performance: 655.661 0.037 +71: Performance: 1495.290 0.016 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_28_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (464 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/28 (34 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_input.mdp]: @@ -285222,7 +284467,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285261,10 +284506,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.120 0.060 199.4 +71: Time: 0.019 0.010 198.9 71: (ns/day) (hour/ns) -71: Performance: 24.359 0.985 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 152.196 0.158 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285280,18 +284525,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 16 % of the run time was spent in pair search, +71: NOTE: 22 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.003 159.6 +71: Time: 0.002 0.001 187.3 71: (ns/day) (hour/ns) -71: Performance: 578.949 0.041 +71: Performance: 1601.818 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_29_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (393 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/29 (30 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_input.mdp]: @@ -285313,7 +284558,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285352,10 +284597,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.215 0.108 199.6 +71: Time: 0.018 0.009 198.8 71: (ns/day) (hour/ns) -71: Performance: 13.650 1.758 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 163.994 0.146 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285371,18 +284616,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.004 0.003 158.1 +71: Time: 0.002 0.001 184.5 71: (ns/day) (hour/ns) -71: Performance: 579.548 0.041 +71: Performance: 1558.066 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_30_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (416 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/30 (28 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_input.mdp]: @@ -285404,7 +284649,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285443,10 +284688,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.112 0.056 199.4 +71: Time: 0.024 0.012 199.1 71: (ns/day) (hour/ns) -71: Performance: 26.245 0.914 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 122.236 0.196 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285462,18 +284707,18 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 21 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 153.0 +71: Time: 0.002 0.001 187.1 71: (ns/day) (hour/ns) -71: Performance: 676.171 0.035 +71: Performance: 1581.261 0.015 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_31_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (285 ms) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/31 (32 ms) 71: [ RUN ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 71: 71: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_input.mdp]: @@ -285495,7 +284740,7 @@ 71: 71: 71: There were 3 NOTEs -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285534,10 +284779,10 @@ 71: Writing final coordinates. 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.135 0.068 199.4 +71: Time: 0.021 0.010 198.8 71: (ns/day) (hour/ns) -71: Performance: 21.707 1.106 -71: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +71: Performance: 139.966 0.171 +71: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 71: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 71: Changing nstlist from 8 to 20, rlist from 0.757 to 0.863 71: @@ -285553,24 +284798,24 @@ 71: 71: Reading frame 0 time 0.000 Reading frame 1 time 0.004 Reading frame 2 time 0.008 Reading frame 3 time 0.012 Reading frame 4 time 0.016 Last frame 4 time 0.016 71: -71: NOTE: 15 % of the run time was spent in pair search, +71: NOTE: 17 % of the run time was spent in pair search, 71: you might want to increase nstlist (this has no effect on accuracy) 71: 71: Core t (s) Wall t (s) (%) -71: Time: 0.003 0.002 149.6 +71: Time: 0.002 0.001 143.5 71: (ns/day) (hour/ns) -71: Performance: 705.277 0.034 +71: Performance: 1148.079 0.021 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim2.edr as single precision energy file 71: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MdrunIsReproduced_MdrunRerunFreeEnergyTest_WithinTolerances_32_sim1.edr as single precision energy file 71: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 3 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 4 time 0.016 Last energy frame read 4 time 0.016 Last energy frame read 4 time 0.016 71: -71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (167 ms) -71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (8330 ms total) +71: [ OK ] MdrunIsReproduced/MdrunRerunFreeEnergyTest.WithinTolerances/32 (35 ms) +71: [----------] 33 tests from MdrunIsReproduced/MdrunRerunFreeEnergyTest (1128 ms total) 71: 71: [----------] Global test environment tear-down -71: [==========] 46 tests from 3 test suites ran. (18926 ms total) +71: [==========] 46 tests from 3 test suites ran. (4677 ms total) 71: [ PASSED ] 46 tests. -71/91 Test #71: MdrunNonIntegratorTests ...................... Passed 19.83 sec +71/91 Test #71: MdrunNonIntegratorTests ...................... Passed 4.99 sec test 72 Start 72: MdrunTpiTests @@ -285583,7 +284828,7 @@ 72: [ RUN ] Simple/TpiTest.ReproducesOutput/0 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 1308.00 -72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 72: TPI is not implemented for GPUs. 72: @@ -285608,11 +284853,11 @@ 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] Simple/TpiTest.ReproducesOutput/0 (2282 ms) +72: [ OK ] Simple/TpiTest.ReproducesOutput/0 (230 ms) 72: [ RUN ] Simple/TpiTest.ReproducesOutput/1 72: Generating 1-4 interactions: fudge = 0.5 72: Number of degrees of freedom in T-Coupling group System is 1308.00 -72: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +72: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 72: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/Simple_TpiTest_ReproducesOutput_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 72: TPI is not implemented for GPUs. 72: @@ -285637,13 +284882,13 @@ 72: Analysing residues not classified as Protein/DNA/RNA/Water and splitting into groups... 72: 72: This run will generate roughly 0 Mb of data -72: [ OK ] Simple/TpiTest.ReproducesOutput/1 (2488 ms) -72: [----------] 2 tests from Simple/TpiTest (4770 ms total) +72: [ OK ] Simple/TpiTest.ReproducesOutput/1 (209 ms) +72: [----------] 2 tests from Simple/TpiTest (440 ms total) 72: 72: [----------] Global test environment tear-down -72: [==========] 2 tests from 1 test suite ran. (5033 ms total) +72: [==========] 2 tests from 1 test suite ran. (487 ms total) 72: [ PASSED ] 2 tests. -72/91 Test #72: MdrunTpiTests ................................ Passed 5.96 sec +72/91 Test #72: MdrunTpiTests ................................ Passed 0.81 sec test 73 Start 73: MdrunMpiTests @@ -285659,7 +284904,14 @@ 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: +73: Setting the LD random seed to -1073747593 73: Generating 1-4 interactions: fudge = 0.5 +73: +73: Generated 10 of the 10 non-bonded parameter combinations +73: +73: Generated 10 of the 10 1-4 parameter combinations +73: +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -285674,17 +284926,10 @@ 73: 73: 73: -73: There were 3 NOTEs -73: Setting the LD random seed to -15007750 -73: -73: Generated 10 of the 10 non-bonded parameter combinations -73: -73: Generated 10 of the 10 1-4 parameter combinations -73: -73: Excluding 2 bonded neighbours molecule type 'SOL' 73: +73: There were 3 NOTEs 73: This run will generate roughly 0 Mb of data -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -285700,23 +284945,26 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 53 % of the run time was spent in domain decomposition, -73: 11 % of the run time was spent in pair search, +73: NOTE: 15 % of the run time was spent in domain decomposition, +73: 12 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.142 0.286 399.9 +73: Time: 0.001 0.000 376.2 73: (ns/day) (hour/ns) -73: Performance: 0.302 79.341 +73: Performance: 236.777 0.101 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_OneQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (881 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.OneQuantumMol (10 ms) 73: [ RUN ] MimicTest.AllQuantumMol 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: +73: Setting the LD random seed to -1144267010 73: Generating 1-4 interactions: fudge = 0.5 +73: +73: Generated 10 of the 10 non-bonded parameter combinations 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -285732,16 +284980,13 @@ 73: 73: 73: There were 3 NOTEs -73: Setting the LD random seed to -5390605 -73: -73: Generated 10 of the 10 non-bonded parameter combinations 73: 73: Generated 10 of the 10 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -285757,22 +285002,23 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 46 % of the run time was spent in domain decomposition, +73: NOTE: 17 % of the run time was spent in domain decomposition, 73: 11 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.169 0.292 399.8 +73: Time: 0.001 0.000 375.6 73: (ns/day) (hour/ns) -73: Performance: 0.295 81.235 +73: Performance: 272.575 0.088 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_AllQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (507 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.AllQuantumMol (6 ms) 73: [ RUN ] MimicTest.TwoQuantumMol 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: +73: Setting the LD random seed to 649542831 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group rest is 21.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature @@ -285789,7 +285035,6 @@ 73: 73: 73: There were 3 NOTEs -73: Setting the LD random seed to -1053869 73: 73: Generated 10 of the 10 non-bonded parameter combinations 73: @@ -285798,7 +285043,7 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: 73: This run will generate roughly 0 Mb of data -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -285814,32 +285059,30 @@ 73: Reading frames from gro file 'Generated by gmx solvate', 12 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 58 % of the run time was spent in domain decomposition, -73: 10 % of the run time was spent in pair search, +73: NOTE: 16 % of the run time was spent in domain decomposition, +73: 11 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.297 0.324 399.9 +73: Time: 0.001 0.000 377.4 73: (ns/day) (hour/ns) -73: Performance: 0.266 90.127 +73: Performance: 263.747 0.091 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_TwoQuantumMol.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (611 ms) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.TwoQuantumMol (7 ms) 73: [ RUN ] MimicTest.BondCuts 73: 73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 73: For a correct single-point energy evaluation with nsteps = 0, use 73: continuation = yes to avoid constraining the input coordinates. 73: -73: Setting the LD random seed to -1208114447 +73: Setting the LD random seed to -69865605 +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 2211 of the 2211 non-bonded parameter combinations 73: 73: Generated 2211 of the 2211 1-4 parameter combinations -73: Generating 1-4 interactions: fudge = 0.5 73: 73: Excluding 3 bonded neighbours molecule type 'Protein_chain_A' -73: -73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 73: Number of degrees of freedom in T-Coupling group rest is 66.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -285848,11 +285091,7 @@ 73: determining the Verlet buffer size 73: 73: -73: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm -73: -73: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm -73: -73: Note that mdrun will redetermine rlist based on the actual pair-list setup +73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 300.368 K 73: 73: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts_input.mdp]: 73: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -285860,10 +285099,16 @@ 73: 73: 73: -73: There were 3 NOTEs +73: Calculated rlist for 1x1 atom pair-list as 1.048 nm, buffer size 0.048 nm +73: +73: Set rlist, assuming 4x4 atom pair-list, to 1.036 nm, buffer size 0.036 nm +73: +73: Note that mdrun will redetermine rlist based on the actual pair-list setup +73: 73: +73: There were 3 NOTEs 73: This run will generate roughly 0 Mb of data -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -285879,21 +285124,27 @@ 73: Reading frames from gro file 'Alanine dipeptide in water', 23 atoms. 73: Reading frame 0 time 0.000 Last frame 0 time 0.000 73: -73: NOTE: 34 % of the run time was spent in domain decomposition, -73: 14 % of the run time was spent in pair search, +73: NOTE: 13 % of the run time was spent in domain decomposition, +73: 11 % of the run time was spent in pair search, 73: you might want to increase nstlist (this has no effect on accuracy) 73: 73: Core t (s) Wall t (s) (%) -73: Time: 1.305 0.326 399.9 +73: Time: 0.002 0.000 384.5 73: (ns/day) (hour/ns) -73: Performance: 0.265 90.678 +73: Performance: 177.859 0.135 73: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/MimicTest_BondCuts.edr as single precision energy file -73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (532 ms) -73: [----------] 4 tests from MimicTest (2533 ms total) +73: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] MimicTest.BondCuts (15 ms) +73: [----------] 4 tests from MimicTest (39 ms total) 73: 73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest -73: Setting the LD random seed to 1874820877 73: Generating 1-4 interactions: fudge = 0.5 +73: Setting the LD random seed to -627872305 +73: +73: Generated 3 of the 3 non-bonded parameter combinations +73: +73: Generated 3 of the 3 1-4 parameter combinations +73: +73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group rest is 9.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -285904,14 +285155,8 @@ 73: 73: There was 1 NOTE 73: -73: Generated 3 of the 3 non-bonded parameter combinations -73: -73: Generated 3 of the 3 1-4 parameter combinations -73: -73: Excluding 2 bonded neighbours molecule type 'SOL' -73: 73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -536888867 +73: Setting the LD random seed to -1095765009 73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group System is 9.00 73: @@ -285930,22 +285175,14 @@ 73: Note that mdrun will redetermine rlist based on the actual pair-list setup 73: 73: This run will generate roughly 0 Mb of data -73: Setting the LD random seed to -92303362 +73: Setting the LD random seed to -67110981 +73: Generating 1-4 interactions: fudge = 0.5 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: 73: Generated 3 of the 3 1-4 parameter combinations 73: 73: Excluding 2 bonded neighbours molecule type 'SOL' -73: -73: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 -73: Calculating fourier grid dimensions for X Y Z -73: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 -73: -73: Estimate for the relative computational load of the PME mesh part: 1.00 -73: -73: This run will generate roughly 0 Mb of data -73: Generating 1-4 interactions: fudge = 0.5 73: Number of degrees of freedom in T-Coupling group rest is 9.00 73: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 73: @@ -285954,6 +285191,11 @@ 73: buffer of 10%. Check your energy drift! 73: 73: +73: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 +73: Calculating fourier grid dimensions for X Y Z +73: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 +73: +73: 73: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: 73: The optimal PME mesh load for parallel simulations is below 0.5 73: and for highly parallel simulations between 0.25 and 0.33, @@ -285962,8 +285204,11 @@ 73: 73: 73: There were 2 NOTEs -73: Setting the LD random seed to -545342601 +73: Estimate for the relative computational load of the PME mesh part: 1.00 +73: +73: This run will generate roughly 0 Mb of data 73: Generating 1-4 interactions: fudge = 0.5 +73: Setting the LD random seed to -690258114 73: 73: Generated 3 of the 3 non-bonded parameter combinations 73: @@ -285972,6 +285217,15 @@ 73: Excluding 2 bonded neighbours molecule type 'SOL' 73: Number of degrees of freedom in T-Coupling group System is 9.00 73: +73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: +73: The optimal PME mesh load for parallel simulations is below 0.5 +73: and for highly parallel simulations between 0.25 and 0.33, +73: for higher performance, increase the cut-off and the PME grid spacing. +73: +73: +73: +73: There was 1 NOTE +73: 73: The largest distance between excluded atoms is 0.164 nm between atom 2 and 3 73: 73: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -285987,17 +285241,8 @@ 73: Estimate for the relative computational load of the PME mesh part: 1.00 73: 73: This run will generate roughly 0 Mb of data -73: -73: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_input.mdp]: -73: The optimal PME mesh load for parallel simulations is below 0.5 -73: and for highly parallel simulations between 0.25 and 0.33, -73: for higher performance, increase the cut-off and the PME grid spacing. -73: -73: -73: -73: There was 1 NOTE 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -286015,36 +285260,26 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 48.0%. -73: The balanceable part of the MD step is 48%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 23.1%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 2.2%. +73: The balanceable part of the MD step is 55%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 1.2%. 73: -73: NOTE: 23.1 % of the available CPU time was lost due to load imbalance -73: in the domain decomposition. -73: You can consider manually changing the decomposition (option -dd); -73: e.g. by using fewer domains along the box dimension in which there is -73: considerable inhomogeneity in the simulated system. 73: -73: NOTE: 16 % of the run time was spent in domain decomposition, -73: 4 % of the run time was spent in pair search, -73: you might want to increase nstlist (this has no effect on accuracy) -73: -73: NOTE: 6 % of the run time was spent communicating energies, +73: NOTE: 43 % of the run time was spent communicating energies, 73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 7.423 1.870 397.0 +73: Time: 0.032 0.008 397.3 73: (ns/day) (hour/ns) -73: Performance: 0.970 24.731 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (2343 ms) +73: Performance: 226.556 0.106 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (11 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_RF_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Changing nstlist from 10 to 50, rlist from 1.005 to 1.136 73: @@ -286061,19 +285296,20 @@ 73: 73: Writing final coordinates. 73: -73: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting +73: NOTE: 44 % of the run time was spent communicating energies, +73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 6.977 1.766 395.1 +73: Time: 0.028 0.007 396.3 73: (ns/day) (hour/ns) -73: Performance: 1.027 23.359 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (2264 ms) +73: Performance: 254.324 0.094 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (10 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes @@ -286091,28 +285327,23 @@ 73: 73: 73: Dynamic load balancing report: -73: DLB was turned on during the run due to measured imbalance. -73: Average load imbalance: 57.4%. -73: The balanceable part of the MD step is 16%, load imbalance is computed from this. -73: Part of the total run time spent waiting due to load imbalance: 9.4%. -73: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +73: DLB was off during the run due to low measured imbalance. +73: Average load imbalance: 1.9%. +73: The balanceable part of the MD step is 9%, load imbalance is computed from this. +73: Part of the total run time spent waiting due to load imbalance: 0.2%. 73: -73: NOTE: 9.4 % of the available CPU time was lost due to load imbalance -73: in the domain decomposition. -73: You can consider manually changing the decomposition (option -dd); -73: e.g. by using fewer domains along the box dimension in which there is -73: considerable inhomogeneity in the simulated system. 73: -73: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +73: NOTE: 27 % of the run time was spent communicating energies, +73: you might want to increase some nst* mdp options 73: 73: Core t (s) Wall t (s) (%) -73: Time: 9.824 2.456 399.9 +73: Time: 0.069 0.017 398.9 73: (ns/day) (hour/ns) -73: Performance: 0.739 32.493 -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (3793 ms) +73: Performance: 105.123 0.228 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme0 (165 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_No.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Can not increase nstlist because an NVE ensemble is used 73: Using 2 MPI processes 73: Using 2 OpenMP threads per MPI process @@ -286128,20 +285359,20 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 4.926 1.232 399.8 +73: Time: 0.054 0.014 396.8 73: (ns/day) (hour/ns) -73: Performance: 1.473 16.298 -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Performance: 132.926 0.181 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (99 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 +73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) +73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Changing nstlist from 10 to 100, rlist from 1 to 1 73: 73: Using 2 MPI processes 73: Using 2 OpenMP threads per MPI process 73: -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme1 (1655 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 -73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 73: 73: NOTE: The number of threads is not equal to the number of (logical) cpus 73: and the -pin option is set to auto: will not pin threads to cpus. @@ -286152,13 +285383,16 @@ 73: 73: Writing final coordinates. 73: +73: NOTE: 23 % of the run time was spent communicating energies, +73: you might want to increase some nst* mdp options +73: 73: Core t (s) Wall t (s) (%) -73: Time: 28.496 7.142 399.0 +73: Time: 0.056 0.014 398.6 73: (ns/day) (hour/ns) -73: Performance: 0.254 94.472 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (7588 ms) +73: Performance: 128.119 0.187 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme0 (27 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 -73: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +73: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 73: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/DomainDecomposition_DomDecSpecialCasesTest_PME_TemperatureAndPressure.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 73: Changing nstlist from 10 to 100, rlist from 1 to 1 73: @@ -286176,16 +285410,16 @@ 73: Writing final coordinates. 73: 73: Core t (s) Wall t (s) (%) -73: Time: 4.892 1.237 395.4 +73: Time: 0.049 0.012 395.3 73: (ns/day) (hour/ns) -73: Performance: 1.466 16.367 -73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (1519 ms) +73: Performance: 147.599 0.163 +73: [ OK ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme1 (25 ms) 73: [ RUN ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 (0 ms) -73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (19279 ms total) +73: [----------] 12 tests from DomainDecomposition/DomDecSpecialCasesTest (342 ms total) 73: 73: [----------] Global test environment tear-down -73: [==========] 16 tests from 2 test suites ran. (22562 ms total) +73: [==========] 16 tests from 2 test suites ran. (533 ms total) 73: [ PASSED ] 10 tests. 73: [ SKIPPED ] 6 tests, listed below: 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_No_coupling_nbcpu_pmecpu_updatecpu_npme1 @@ -286194,7 +285428,7 @@ 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/RF_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_No_coupling_nbcpu_pmecpu_updatecpu_npme2 73: [ SKIPPED ] DomainDecomposition/DomDecSpecialCasesTest.EmptyDomain/PME_TemperatureAndPressure_coupling_nbcpu_pmecpu_updatecpu_npme2 -73/91 Test #73: MdrunMpiTests ................................ Passed 24.03 sec +73/91 Test #73: MdrunMpiTests ................................ Passed 0.92 sec test 74 Start 74: MdrunMultiSimTests @@ -286206,32 +285440,45 @@ 74: [----------] 4 tests from InNvt/MultiSimTest 74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/0 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to -10753 +74: Setting the LD random seed to -285278468 +74: Generating 1-4 interactions: fudge = 0.5 74: +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: There were 2 NOTEs -74: Setting the LD random seed to -1896130819 +74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Generated 3 of the 3 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -1212155913 +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to -404821061 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Velocities were taken from a Maxwell distribution at 288 K +74: +74: Setting gen_seed to -553754979 +74: +74: Velocities were taken from a Maxwell distribution at 268 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -286239,19 +285486,25 @@ 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: This run will generate roughly 0 Mb of data +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: There were 2 NOTEs +74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -286259,22 +285512,25 @@ 74: 74: There were 2 NOTEs 74: +74: This run will generate roughly 0 Mb of data +74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: 74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: There were 2 NOTEs -74: Setting the LD random seed to 1879048045 +74: Setting the LD random seed to -25563137 +74: Setting the LD random seed to -704519 +74: Generating 1-4 interactions: fudge = 0.5 +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -286282,69 +285538,47 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -536922369 +74: Setting gen_seed to -25235713 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Velocities were taken from a Maxwell distribution at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to 2071837629 -74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -80087106 +74: Setting gen_seed to -10553863 74: 74: Velocities were taken from a Maxwell distribution at 278 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup -74: -74: This run will generate roughly 0 Mb of data +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs -74: Setting the LD random seed to -270534853 74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Generated 3 of the 3 1-4 parameter combinations +74: There were 2 NOTEs 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Setting gen_seed to -23603905 +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Velocities were taken from a Maxwell distribution at 268 K +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: This run will generate roughly 0 Mb of data 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -286353,11 +285587,11 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -286366,7 +285600,7 @@ 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This is simulation 0 out of 4 running as a composite GROMACS +74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -286374,7 +285608,7 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: This is simulation 3 out of 4 running as a composite GROMACS +74: This is simulation 0 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process @@ -286395,22 +285629,16 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -286418,6 +285646,12 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 2 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. 74: 74: Writing final coordinates. 74: @@ -286426,7 +285660,7 @@ 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (637 ms) +74: [ OK ] InNvt/MultiSimTest.ExitsNormally/0 (68 ms) 74: [ RUN ] InNvt/MultiSimTest.ExitsNormally/1 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: @@ -286434,27 +285668,32 @@ 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -6291617 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Setting the LD random seed to -574697540 +74: Setting the LD random seed to -387291203 74: Generating 1-4 interactions: fudge = 0.5 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Setting gen_seed to 1602084333 +74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Generated 3 of the 3 1-4 parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -286462,28 +285701,15 @@ 74: 74: 74: -74: This run will generate roughly 0 Mb of data -74: 74: There were 2 NOTEs 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: Setting the LD random seed to -493020852 -74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: Generating 1-4 interactions: fudge = 0.5 -74: -74: Generated 3 of the 3 1-4 parameter combinations +74: There were 2 NOTEs 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -1616184081 +74: Setting gen_seed to 1878861811 74: 74: Velocities were taken from a Maxwell distribution at 278 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -286493,27 +285719,35 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: This run will generate roughly 0 Mb of data 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Setting gen_seed to -1770258439 74: -74: This run will generate roughly 0 Mb of data +74: Velocities were taken from a Maxwell distribution at 298 K 74: -74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: This is simulation 0 out of 2 running as a composite GROMACS +74: This is simulation 1 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes -74: This is simulation 1 out of 2 running as a composite GROMACS +74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes @@ -286538,50 +285772,44 @@ 74: 74: Writing final coordinates. 74: -74: NOTE: 46 % of the run time was spent in domain decomposition, -74: 0 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: -74: NOTE: 10 % of the run time was spent communicating energies, -74: you might want to increase some nst* mdp options -74: 74: Writing final coordinates. 74: -74: NOTE: 24 % of the run time was spent in domain decomposition, -74: 0 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) +74: NOTE: 47 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options 74: -74: NOTE: 38 % of the run time was spent communicating energies, +74: NOTE: 47 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (638 ms) +74: [ OK ] InNvt/MultiSimTest.ExitsNormally/1 (14 ms) 74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimT -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to 905166847 74: -74: est_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to 1941954431 +74: Setting the LD random seed to -118497601 +74: Setting the LD random seed to -538187785 +74: Generating 1-4 interactions: fudge = 0.5 +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 non-bonded parameter combinations -74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Generated 3 of the 3 non-bonded parameter combinations -74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: 74: 74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: @@ -286594,33 +285822,36 @@ 74: For a correct single-point energy evaluation with nsteps = 0, use 74: continuation = yes to avoid constraining the input coordinates. 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Setting the LD random seed to -92313814 +74: Setting the LD random seed to -1078809220 74: -74: There were 3 NOTEs -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Setting gen_seed to -503317441 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Velocities were taken from a Maxwell distribution at 288 K 74: +74: Setting gen_seed to -336068869 74: +74: Velocities were taken from a Maxwell distribution at 268 K +74: Generating 1-4 interactions: fudge = 0.5 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Generating 1-4 interactions: fudge = 0.5 74: -74: There were 2 NOTEs +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Setting the LD random seed to -71331905 +74: This run will generate roughly 0 Mb of data 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -286628,11 +285859,11 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to 2145672943 +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -286641,44 +285872,34 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -1098965129 -74: -74: Velocities were taken from a Maxwell distribution at 268 K -74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: Setting gen_seed to -201589764 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Velocities were taken from a Maxwell distribution at 278 K 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Setting gen_seed to 2121531239 74: -74: This run will generate roughly 0 Mb of data -74: Setting gen_seed to -683675987 +74: Velocities were taken from a Maxwell distribution at 298 K 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: There were 2 NOTEs 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: This run will generate roughly 0 Mb of data 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. 74: -74: Generating 1-4 interactions: fudge = 0.5 +74: There were 2 NOTEs +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: @@ -286686,18 +285907,23 @@ 74: 74: There were 2 NOTEs 74: -74: There were 2 NOTEs -74: Setting the LD random seed to 518911737 +74: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: There were 3 NOTEs +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Setting gen_seed to -1141015113 +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: +74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: This run will generate roughly 0 Mb of data 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -286708,15 +285934,15 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 @@ -286725,138 +285951,135 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: Using 1 OpenMP thread -74: +74: This is simulation 2 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 1 steps, 0.0 ps. +74: Using 1 MPI process +74: This is simulation 0 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: -74: Note: The number of steps is not consistent across multi simulations, -74: but we are proceeding anyway! -74: This is simulation 3 out of 4 running as a composite GROMACS +74: Using 1 MPI process +74: Using 1 OpenMP thread This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: +74: Using 1 OpenMP thread +74: +74: Using 1 OpenMP thread +74: +74: +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 3 steps, 0.0 ps. -74: -74: Note: The number of steps is not consistent across multi simulations, -74: but we are proceeding anyway! -74: This is simulation 0 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: 74: -74: Using 1 MPI process -74: Using 1 OpenMP thread +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' +74: 1 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 3 steps, 0.0 ps. +74: starting mdrun 'spc2' +74: 2 steps, 0.0 ps. +74: starting mdrun 'spc2' 74: 0 steps, 0.0 ps. 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! 74: -74: NOTE: 11 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) -74: This is simulation 2 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 1 MPI process -74: Using 1 OpenMP thread -74: +74: Note: The number of steps is not consistent across multi simulations, +74: but we are proceeding anyway! 74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 2 steps, 0.0 ps. +74: Note: The number of steps is not consistent across multi simulations, +74: but we are proceeding anyway! 74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! 74: +74: NOTE: 15 % of the run time was spent in pair search, +74: you might want to increase nstlist (this has no effect on accuracy) +74: 74: Writing final coordinates. 74: 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (123 ms) +74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/0 (7 ms) 74: [ RUN ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to -1115685051 -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: For a correct single-point energy evaluation with nsteps = 0, use +74: continuation = yes to avoid constraining the input coordinates. 74: 74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. 74: -74: There were 2 NOTEs +74: Setting the LD random seed to -1331757470 +74: Setting the LD random seed to -167793207 +74: Generating 1-4 interactions: fudge = 0.5 +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' -74: -74: Setting gen_seed to -33980481 +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +74: Setting gen_seed to -3493 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Velocities were taken from a Maxwell distribution at 278 K 74: -74: This run will generate roughly 0 Mb of data +74: Setting gen_seed to -504111649 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. +74: Velocities were taken from a Maxwell distribution at 298 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: -74: For a correct single-point energy evaluation with nsteps = 0, use -74: continuation = yes to avoid constraining the input coordinates. +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Setting the LD random seed to -543600677 +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Generated 3 of the 3 non-bonded parameter combinations +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Setting gen_seed to 467660287 +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Velocities were taken from a Maxwell distribution at 298 K -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -286866,69 +286089,71 @@ 74: 74: There were 3 NOTEs 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: +74: There were 2 NOTEs 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +74: +74: This run will generate roughly 0 Mb of data +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: +74: This is simulation 1 out of 2 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: +74: +74: Using 2 MPI processes 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process +74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTest_ExitsNormallyWithDifferentNumbersOfStepsPerSimulation_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: -74: This is simulation 1 out of 2 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: -74: -74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 1 steps, 0.0 ps. -74: starting mdrun 'spc2' 74: 0 steps, 0.0 ps. 74: +74: starting mdrun 'spc2' +74: 1 steps, 0.0 ps. +74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! -74: 74: Note: The number of steps is not consistent across multi simulations, 74: but we are proceeding anyway! 74: -74: NOTE: 42 % of the run time was spent in domain decomposition, -74: 0 % of the run time was spent in pair search, +74: NOTE: 28 % of the run time was spent in domain decomposition, +74: 9 % of the run time was spent in pair search, 74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: Writing final coordinates. +74: NOTE: 7 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options 74: -74: NOTE: 22 % of the run time was spent in domain decomposition, -74: 0 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) +74: Writing final coordinates. 74: -74: NOTE: 28 % of the run time was spent communicating energies, +74: NOTE: 48 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (85 ms) -74: [----------] 4 tests from InNvt/MultiSimTest (1792 ms total) +74: [ OK ] InNvt/MultiSimTest.ExitsNormallyWithDifferentNumbersOfStepsPerSimulation/1 (8 ms) +74: [----------] 4 tests from InNvt/MultiSimTest (112 ms total) 74: 74: [----------] 2 tests from InNvt/MultiSimTerminationTest 74: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 @@ -286938,57 +286163,48 @@ 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Setting the LD random seed to 526118255 +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You have set rlist larger than the interaction cut-off, but you also have +74: verlet-buffer-tolerance > 0. Will set rlist using +74: verlet-buffer-tolerance. +74: +74: Setting the LD random seed to -1250505735 +74: Setting the LD random seed to -1075005506 +74: Generating 1-4 interactions: fudge = 0.5 +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: Setting gen_seed to -539001859 +74: Generated 3 of the 3 1-4 parameter combinations 74: -74: Velocities were taken from a Maxwell distribution at 278 K +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: Setting gen_seed to -302268557 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: Setting gen_seed to 792460763 74: -74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to -772539089 -74: Generating 1-4 interactions: fudge = 0.5 +74: Velocities were taken from a Maxwell distribution at 298 K +74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs -74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -74: You have set rlist larger than the interaction cut-off, but you also have -74: verlet-buffer-tolerance > 0. Will set rlist using -74: verlet-buffer-tolerance. -74: -74: -74: Generated 3 of the 3 non-bonded parameter combinations -74: -74: Generated 3 of the 3 1-4 parameter combinations -74: Setting the LD random seed to 2146040315 +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: -74: Setting gen_seed to -27332673 +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: -74: Velocities were taken from a Maxwell distribution at 298 K +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: @@ -286997,8 +286213,8 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: This run will generate roughly 0 Mb of data 74: 74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -287006,36 +286222,46 @@ 74: 74: 74: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. +74: +74: +74: 74: There were 2 NOTEs 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: There were 2 NOTEs +74: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to -1611661537 +74: Setting the LD random seed to -555176977 74: Generating 1-4 interactions: fudge = 0.5 -74: Setting the LD random seed to 1826051071 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: -74: 74: Generated 3 of the 3 non-bonded parameter combinations +74: Generating 1-4 interactions: fudge = 0.5 74: 74: Generated 3 of the 3 1-4 parameter combinations 74: +74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -578848769 +74: Setting gen_seed to -60907650 74: -74: Velocities were taken from a Maxwell distribution at 288 K +74: Velocities were taken from a Maxwell distribution at 268 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -287045,11 +286271,12 @@ 74: 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: +74: This run will generate roughly 0 Mb of data 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to -100729497 +74: Setting gen_seed to -29626429 74: -74: Velocities were taken from a Maxwell distribution at 268 K +74: Velocities were taken from a Maxwell distribution at 288 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -287060,31 +286287,29 @@ 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Generating 1-4 interactions: fudge = 0.5 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: +74: +74: There were 2 NOTEs 74: Number of degrees of freedom in T-Coupling group System is 9.00 74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 74: You are using a plain Coulomb cut-off, which might produce artifacts. 74: You might want to consider using PME electrostatics. 74: 74: 74: 74: There were 2 NOTEs -74: This run will generate roughly 0 Mb of data -74: -74: There were 2 NOTEs -74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -287101,18 +286326,18 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process -74: This is simulation 1 out of 4 running as a composite GROMACS -74: multi-simulation job. Setup for this simulation: +74: Using 1 OpenMP thread 74: -74: Using 1 MPI process 74: This is simulation 3 out of 4 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: 74: 74: Using 1 MPI process 74: Using 1 OpenMP thread 74: -74: Using 1 OpenMP thread +74: This is simulation 1 out of 4 running as a composite GROMACS +74: multi-simulation job. Setup for this simulation: 74: +74: Using 1 MPI process 74: Using 1 OpenMP thread 74: 74: Using 1 OpenMP thread @@ -287122,22 +286347,16 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -287145,29 +286364,35 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. 74: -74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: -74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 7: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: -74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 4: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: -74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps -74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Step 2: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: @@ -287203,29 +286428,41 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +74: 10 steps, 0.0 ps (continuing from step 8, 0.0 ps). +74: starting mdrun 'spc2' +74: 5 steps, 0.0 ps (continuing from step 3, 0.0 ps). +74: starting mdrun 'spc2' +74: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +74: starting mdrun 'spc2' +74: 7 steps, 0.0 ps (continuing from step 5, 0.0 ps). +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! +74: +74: Note: The initial step is not consistent across multi simulations, +74: but we are proceeding anyway! 74: 74: Writing final coordinates. 74: @@ -287234,41 +286471,28 @@ 74: Writing final coordinates. 74: 74: Writing final coordinates. -74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (920 ms) +74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (31 ms) 74: [ RUN ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: -74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: -74: -74: -74: There were 2 NOTEs 74: -74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: 74: You have set rlist larger than the interaction cut-off, but you also have 74: verlet-buffer-tolerance > 0. Will set rlist using 74: verlet-buffer-tolerance. 74: +74: Setting the LD random seed to -88613266 +74: Setting the LD random seed to -573669521 +74: Generating 1-4 interactions: fudge = 0.5 74: Generating 1-4 interactions: fudge = 0.5 -74: Number of degrees of freedom in T-Coupling group System is 9.00 -74: -74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: -74: You are using a plain Coulomb cut-off, which might produce artifacts. -74: You might want to consider using PME electrostatics. -74: 74: +74: Generated 3 of the 3 non-bonded parameter combinations 74: -74: There were 2 NOTEs -74: Setting the LD random seed to -680001 +74: Generated 3 of the 3 1-4 parameter combinations 74: 74: Generated 3 of the 3 non-bonded parameter combinations 74: @@ -287276,9 +286500,19 @@ 74: 74: Excluding 2 bonded neighbours molecule type 'SOL' 74: -74: Setting gen_seed to 1440313967 +74: Excluding 2 bonded neighbours molecule type 'SOL' +74: +74: Setting gen_seed to -939672585 +74: 74: +74: Setting gen_seed to -136451201 +74: +74: Velocities were taken from a Maxwell distribution at 298 K 74: Velocities were taken from a Maxwell distribution at 278 K +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: Number of degrees of freedom in T-Coupling group System is 9.00 +74: +74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: 74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 74: @@ -287286,33 +286520,36 @@ 74: 74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: +74: +74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: 74: This run will generate roughly 0 Mb of data -74: Setting the LD random seed to 2111831741 74: -74: Generated 3 of the 3 non-bonded parameter combinations +74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Generated 3 of the 3 1-4 parameter combinations +74: Note that mdrun will redetermine rlist based on the actual pair-list setup 74: -74: Excluding 2 bonded neighbours molecule type 'SOL' +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Setting gen_seed to -1612728066 74: -74: Velocities were taken from a Maxwell distribution at 298 K 74: -74: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +74: There were 2 NOTEs 74: -74: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +74: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1_input.mdp]: +74: You are using a plain Coulomb cut-off, which might produce artifacts. +74: You might want to consider using PME electrostatics. 74: -74: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 74: -74: Note that mdrun will redetermine rlist based on the actual pair-list setup +74: +74: There were 2 NOTEs 74: 74: This run will generate roughly 0 Mb of data -74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 74: 74: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -287334,8 +286571,6 @@ 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 100 steps, 0.1 ps. 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. @@ -287343,39 +286578,41 @@ 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' 74: 100 steps, 0.1 ps. +74: starting mdrun 'spc2' +74: 100 steps, 0.1 ps. 74: -74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: -74: Step 0: Run time exceeded 0.000 hours, will terminate the run within 2 steps +74: Step 3: Run time exceeded 0.000 hours, will terminate the run within 2 steps 74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 11.5%. -74: The balanceable part of the MD step is 3%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.4%. -74: +74: Average load imbalance: 17.3%. +74: The balanceable part of the MD step is 7%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 1.2%. 74: -74: NOTE: 35 % of the run time was spent in domain decomposition, -74: 0 % of the run time was spent in pair search, -74: you might want to increase nstlist (this has no effect on accuracy) 74: -74: NOTE: 14 % of the run time was spent communicating energies, +74: NOTE: 45 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: 74: 74: Dynamic load balancing report: 74: DLB was off during the run due to low measured imbalance. -74: Average load imbalance: 1.3%. -74: The balanceable part of the MD step is 1%, load imbalance is computed from this. -74: Part of the total run time spent waiting due to load imbalance: 0.0%. +74: Average load imbalance: 13.0%. +74: The balanceable part of the MD step is 7%, load imbalance is computed from this. +74: Part of the total run time spent waiting due to load imbalance: 0.9%. 74: 74: -74: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -74: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: NOTE: 46 % of the run time was spent communicating energies, +74: you might want to increase some nst* mdp options +74: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +74: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_MultiSimTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps +74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +74: 74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 74: 74: @@ -287383,18 +286620,6 @@ 74: multi-simulation job. Setup for this simulation: 74: 74: Using 2 MPI processes -74: Using 1 OpenMP thread per MPI process -74: -74: -74: NOTE: The number of threads is not equal to the number of (logical) cpus -74: and the -pin option is set to auto: will not pin threads to cpus. -74: This can lead to significant performance degradation. -74: Consider using -pin on (and -pinoffset in case you run multiple jobs). -74: starting mdrun 'spc2' -74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). -74: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -74: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -74: 74: 74: This is simulation 0 out of 2 running as a composite GROMACS 74: multi-simulation job. Setup for this simulation: @@ -287402,30 +286627,39 @@ 74: Using 2 MPI processes 74: Using 1 OpenMP thread per MPI process 74: +74: Using 1 OpenMP thread per MPI process +74: +74: +74: NOTE: The number of threads is not equal to the number of (logical) cpus +74: and the -pin option is set to auto: will not pin threads to cpus. +74: This can lead to significant performance degradation. +74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: 74: NOTE: The number of threads is not equal to the number of (logical) cpus 74: and the -pin option is set to auto: will not pin threads to cpus. 74: This can lead to significant performance degradation. 74: Consider using -pin on (and -pinoffset in case you run multiple jobs). 74: starting mdrun 'spc2' -74: 3 steps, 0.0 ps (continuing from step 1, 0.0 ps). +74: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). +74: starting mdrun 'spc2' +74: 6 steps, 0.0 ps (continuing from step 4, 0.0 ps). 74: 74: Writing final coordinates. 74: -74: NOTE: 53 % of the run time was spent communicating energies, +74: NOTE: 48 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options 74: 74: Writing final coordinates. 74: -74: NOTE: 58 % of the run time was spent communicating energies, +74: NOTE: 48 % of the run time was spent communicating energies, 74: you might want to increase some nst* mdp options -74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (817 ms) -74: [----------] 2 tests from InNvt/MultiSimTerminationTest (1784 ms total) +74: [ OK ] InNvt/MultiSimTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/1 (18 ms) +74: [----------] 2 tests from InNvt/MultiSimTerminationTest (49 ms total) 74: 74: [----------] Global test environment tear-down -74: [==========] 6 tests from 2 test suites ran. (4403 ms total) +74: [==========] 6 tests from 2 test suites ran. (298 ms total) 74: [ PASSED ] 6 tests. -74/91 Test #74: MdrunMultiSimTests ........................... Passed 5.98 sec +74/91 Test #74: MdrunMultiSimTests ........................... Passed 0.70 sec test 75 Start 75: MdrunMultiSimReplexTests @@ -287443,46 +286677,47 @@ 75: verlet-buffer-tolerance. 75: 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Setting the LD random seed to -134255878 -75: Setting the LD random seed to -68236929 +75: Setting the LD random seed to -1116611589 +75: Setting the LD random seed to -189792849 +75: +75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 +75: Generating 1-4 interactions: fudge = 0.5 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Setting gen_seed to -1024200965 +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: Generating 1-4 interactions: fudge = 0.5 +75: Setting gen_seed to -1346505801 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Velocities were taken from a Maxwell distribution at 298 K 75: +75: Setting gen_seed to -268959745 75: +75: Velocities were taken from a Maxwell distribution at 268 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: There were 2 NOTEs +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Generating 1-4 interactions: fudge = 0.5 +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: @@ -287491,82 +286726,89 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -3178625 -75: -75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Generated 3 of the 3 1-4 parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -824222217 75: -75: Velocities were taken from a Maxwell distribution at 298 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: There were 2 NOTEs 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: There were 2 NOTEs 75: 75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -415769859 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. 75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Setting the LD random seed to 1945629503 +75: Setting the LD random seed to -201368097 75: -75: There were 2 NOTEs -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: Generating 1-4 interactions: fudge = 0.5 -75: Generated 3 of the 3 1-4 parameter combinations +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: 75: -75: Setting gen_seed to -624721 75: -75: Velocities were taken from a Maxwell distribution at 268 K +75: There were 2 NOTEs +75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: There were 2 NOTEs 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to 2134354843 +75: +75: Velocities were taken from a Maxwell distribution at 278 K +75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Setting gen_seed to -88121666 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Generated 3 of the 3 non-bonded parameter combinations 75: +75: Generated 3 of the 3 1-4 parameter combinations 75: +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: There were 2 NOTEs +75: Setting gen_seed to -687931457 75: 75: Velocities were taken from a Maxwell distribution at 288 K 75: -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm @@ -287576,51 +286818,43 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 0 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: Using 1 MPI process -75: Using 1 OpenMP thread +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread -75: -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: This is simulation 0 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: +75: Using 1 MPI process 75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread -75: -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -75: 75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: +75: Using 1 OpenMP thread +75: +75: Using 1 OpenMP thread +75: +75: Using 1 OpenMP thread +75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -287657,43 +286891,60 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (641 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/0 (15 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: The Berendsen barostat does not generate any strictly correct ensemble, +75: and should not be used for new production simulations (in our opinion). +75: We recommend using the C-rescale barostat instead. +75: +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: +75: Setting the LD random seed to 511639039 +75: Setting the LD random seed to -1179661 +75: Generating 1-4 interactions: fudge = 0.5 75: Generating 1-4 interactions: fudge = 0.5 -75: Setting the LD random seed to -92934657 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Setting gen_seed to 2011684861 +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Velocities were taken from a Maxwell distribution at 288 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Setting gen_seed to -572592145 75: +75: Velocities were taken from a Maxwell distribution at 298 K 75: +75: Setting gen_seed to -880816215 75: -75: There were 2 NOTEs +75: Velocities were taken from a Maxwell distribution at 268 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: There was 1 WARNING +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -287701,26 +286952,19 @@ 75: 75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: This run will generate roughly 0 Mb of data +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: The Berendsen barostat does not generate any strictly correct ensemble, -75: and should not be used for new production simulations (in our opinion). -75: We recommend using the C-rescale barostat instead. +75: This run will generate roughly 0 Mb of data 75: -75: Setting the LD random seed to 1769910742 -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: This run will generate roughly 0 Mb of data 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: @@ -287730,50 +286974,27 @@ 75: 75: There was 1 WARNING 75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to -44044433 -75: -75: Velocities were taken from a Maxwell distribution at 268 K -75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: There were 2 NOTEs 75: -75: This run will generate roughly 0 Mb of data +75: There was 1 WARNING 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: 75: -75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: The Berendsen barostat does not generate any strictly correct ensemble, 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: -75: Setting the LD random seed to 399242159 -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: -75: There was 1 WARNING 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have @@ -287786,18 +287007,14 @@ 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: +75: Setting the LD random seed to -97787985 +75: Setting the LD random seed to -1310781667 +75: Generating 1-4 interactions: fudge = 0.5 75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: 75: -75: There were 2 NOTEs +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: There was 1 WARNING +75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -287805,32 +287022,41 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -1380941841 +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Velocities were taken from a Maxwell distribution at 298 K +75: Setting gen_seed to 2146203389 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Velocities were taken from a Maxwell distribution at 288 K 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Setting gen_seed to 976732135 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: Velocities were taken from a Maxwell distribution at 278 K 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: This run will generate roughly 0 Mb of data -75: Setting the LD random seed to -203723366 +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to 922212351 +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Velocities were taken from a Maxwell distribution at 278 K 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: There were 2 NOTEs +75: +75: There was 1 WARNING +75: +75: There were 2 NOTEs +75: +75: There was 1 WARNING 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: @@ -287839,36 +287065,31 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 0 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Using 1 MPI process -75: Using 1 OpenMP thread +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 3 out of 4 running as a composite GROMACS +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: +75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: -75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: This is simulation 1 out of 4 running as a composite GROMACS @@ -287877,15 +287098,13 @@ 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: +75: This is simulation 0 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: -75: NOTE: The number of threads is not equal to the number of (logical) cpus -75: and the -pin option is set to auto: will not pin threads to cpus. -75: This can lead to significant performance degradation. -75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: Using 1 MPI process +75: Using 1 OpenMP thread 75: -75: This is simulation 2 out of 4 running as a composite GROMACS +75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process @@ -287898,10 +287117,25 @@ 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. +75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. +75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. +75: +75: NOTE: The number of threads is not equal to the number of (logical) cpus +75: and the -pin option is set to auto: will not pin threads to cpus. +75: This can lead to significant performance degradation. +75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. 75: @@ -287912,25 +287146,16 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (373 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/1 (14 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Setting the LD random seed to -2101299 75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. -75: -75: -75: -75: There were 2 NOTEs -75: Setting the LD random seed to -5242993 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -287938,9 +287163,10 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -675513369 +75: Setting gen_seed to -1093016583 75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: Velocities were taken from a Maxwell distribution at 298 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -287952,32 +287178,40 @@ 75: 75: This run will generate roughly 0 Mb of data 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. +75: +75: +75: +75: There were 2 NOTEs +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: +75: Setting the LD random seed to 1970790379 75: Generating 1-4 interactions: fudge = 0.5 -75: Setting the LD random seed to 1204714343 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: Generated 3 of the 3 non-bonded parameter combinations +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -168104497 +75: There were 2 NOTEs 75: -75: Velocities were taken from a Maxwell distribution at 298 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: Generated 3 of the 3 1-4 parameter combinations 75: +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: +75: Setting gen_seed to -291048041 75: -75: There were 2 NOTEs +75: Velocities were taken from a Maxwell distribution at 278 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -287988,23 +287222,23 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 0 out of 2 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: -75: -75: Using 2 MPI processes 75: This is simulation 1 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes 75: Using 1 OpenMP thread per MPI process 75: +75: This is simulation 0 out of 2 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: +75: +75: Using 2 MPI processes 75: Using 1 OpenMP thread per MPI process 75: 75: @@ -288012,8 +287246,6 @@ 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 2 steps, 0.0 ps. 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -288021,39 +287253,35 @@ 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 2 steps, 0.0 ps. +75: starting mdrun 'spc2' +75: 2 steps, 0.0 ps. +75: +75: Writing final coordinates. 75: 75: Writing final coordinates. 75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 2.3%. -75: The balanceable part of the MD step is 11%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.3%. +75: Average load imbalance: 16.8%. +75: The balanceable part of the MD step is 8%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.4%. 75: 75: -75: NOTE: 49 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options -75: -75: Writing final coordinates. -75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 58.0%. -75: The balanceable part of the MD step is 10%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 5.9%. -75: -75: NOTE: 5.9 % of the available CPU time was lost due to load imbalance -75: in the domain decomposition. -75: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -75: You can also consider manually changing the decomposition (option -dd); -75: e.g. by using fewer domains along the box dimension in which there is -75: considerable inhomogeneity in the simulated system. +75: Average load imbalance: 0.9%. +75: The balanceable part of the MD step is 9%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 0.1%. 75: -75: NOTE: 57 % of the run time was spent communicating energies, +75: +75: NOTE: 47 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options +75: +75: NOTE: 47 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (249 ms) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/2 (13 ms) 75: [ RUN ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 75: 75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: @@ -288067,18 +287295,19 @@ 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Setting the LD random seed to -1208504347 +75: Setting the LD random seed to -9176109 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -13637793 +75: Setting gen_seed to -555770209 75: 75: Velocities were taken from a Maxwell distribution at 298 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -288089,7 +287318,6 @@ 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: 75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -288112,18 +287340,19 @@ 75: and should not be used for new production simulations (in our opinion). 75: We recommend using the C-rescale barostat instead. 75: -75: Setting the LD random seed to -16922626 +75: Setting the LD random seed to 2008888319 +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: 75: Generated 3 of the 3 1-4 parameter combinations 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' -75: Generating 1-4 interactions: fudge = 0.5 75: -75: Setting gen_seed to -184549377 +75: Setting gen_seed to 1476255679 75: 75: Velocities were taken from a Maxwell distribution at 278 K +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: @@ -288133,9 +287362,6 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: This run will generate roughly 0 Mb of data -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. @@ -288145,18 +287371,20 @@ 75: There were 2 NOTEs 75: 75: There was 1 WARNING -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/WithDifferentControlVariables_ReplicaExchangeEnsembleTest_ExitsNormally_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 1 out of 2 running as a composite GROMACS +75: This is simulation 0 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes -75: This is simulation 0 out of 2 running as a composite GROMACS +75: This is simulation 1 out of 2 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 2 MPI processes @@ -288186,54 +287414,60 @@ 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 0.7%. -75: The balanceable part of the MD step is 0%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.0%. -75: +75: Average load imbalance: 16.6%. +75: The balanceable part of the MD step is 9%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.4%. 75: -75: NOTE: 40 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) -75: -75: NOTE: 12 % of the run time was spent communicating energies, -75: you might want to increase some nst* mdp options 75: 75: 75: Dynamic load balancing report: 75: DLB was off during the run due to low measured imbalance. -75: Average load imbalance: 5.0%. -75: The balanceable part of the MD step is 0%, load imbalance is computed from this. -75: Part of the total run time spent waiting due to load imbalance: 0.0%. +75: Average load imbalance: 17.9%. +75: The balanceable part of the MD step is 8%, load imbalance is computed from this. +75: Part of the total run time spent waiting due to load imbalance: 1.4%. 75: 75: -75: NOTE: 11 % of the run time was spent in domain decomposition, -75: 0 % of the run time was spent in pair search, -75: you might want to increase nstlist (this has no effect on accuracy) +75: NOTE: 47 % of the run time was spent communicating energies, +75: you might want to increase some nst* mdp options 75: -75: NOTE: 15 % of the run time was spent communicating energies, +75: NOTE: 47 % of the run time was spent communicating energies, 75: you might want to increase some nst* mdp options -75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (492 ms) -75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (1855 ms total) +75: [ OK ] WithDifferentControlVariables/ReplicaExchangeEnsembleTest.ExitsNormally/3 (13 ms) +75: [----------] 4 tests from WithDifferentControlVariables/ReplicaExchangeEnsembleTest (57 ms total) 75: 75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest 75: [ RUN ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 +75: Setting the LD random seed to -76878355 +75: Setting the LD random seed to -101191877 +75: Setting the LD random seed to -1998094465 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You have set rlist larger than the interaction cut-off, but you also have 75: verlet-buffer-tolerance > 0. Will set rlist using 75: verlet-buffer-tolerance. 75: -75: Setting the LD random seed to 49149366 -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. +75: +75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: 75: +75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You have set rlist larger than the interaction cut-off, but you also have +75: verlet-buffer-tolerance > 0. Will set rlist using +75: verlet-buffer-tolerance. 75: -75: There were 2 NOTEs +75: Generating 1-4 interactions: fudge = 0.5 +75: Generating 1-4 interactions: fudge = 0.5 +75: Generating 1-4 interactions: fudge = 0.5 +75: Generating 1-4 interactions: fudge = 0.5 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -288241,28 +287475,23 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -807215166 +75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Velocities were taken from a Maxwell distribution at 298 K +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: Setting gen_seed to -607363 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: Velocities were taken from a Maxwell distribution at 298 K 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: Setting gen_seed to -25166338 75: -75: This run will generate roughly 0 Mb of data +75: Velocities were taken from a Maxwell distribution at 288 K 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Generating 1-4 interactions: fudge = 0.5 -75: Number of degrees of freedom in T-Coupling group System is 9.00 -75: Setting the LD random seed to -1108344877 +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: 75: Generated 3 of the 3 non-bonded parameter combinations 75: @@ -288270,24 +287499,14 @@ 75: 75: Excluding 2 bonded neighbours molecule type 'SOL' 75: -75: Setting gen_seed to -268576771 +75: Setting gen_seed to -642021634 75: 75: Velocities were taken from a Maxwell distribution at 268 K 75: 75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm -75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm -75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup -75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. -75: -75: Generating 1-4 interactions: fudge = 0.5 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Number of degrees of freedom in T-Coupling group System is 9.00 75: Number of degrees of freedom in T-Coupling group System is 9.00 75: 75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: @@ -288297,58 +287516,38 @@ 75: 75: 75: There were 2 NOTEs -75: Setting the LD random seed to 2062498811 -75: -75: Generated 3 of the 3 non-bonded parameter combinations 75: -75: Generated 3 of the 3 1-4 parameter combinations -75: -75: Excluding 2 bonded neighbours molecule type 'SOL' -75: -75: Setting gen_seed to -42234017 -75: -75: Velocities were taken from a Maxwell distribution at 278 K +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 75: -75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: There were 2 NOTEs 75: -75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: You are using a plain Coulomb cut-off, which might produce artifacts. +75: You might want to consider using PME electrostatics. 75: -75: This run will generate roughly 0 Mb of data 75: -75: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You have set rlist larger than the interaction cut-off, but you also have -75: verlet-buffer-tolerance > 0. Will set rlist using -75: verlet-buffer-tolerance. 75: +75: There were 2 NOTEs 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: +75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: 75: You are using a plain Coulomb cut-off, which might produce artifacts. 75: You might want to consider using PME electrostatics. 75: 75: 75: 75: There were 2 NOTEs -75: Setting the LD random seed to 1839912699 -75: -75: This run will generate roughly 0 Mb of data -75: -75: Generated 3 of the 3 non-bonded parameter combinations -75: -75: Generated 3 of the 3 1-4 parameter combinations -75: Generating 1-4 interactions: fudge = 0.5 75: -75: Excluding 2 bonded neighbours molecule type 'SOL' +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: -75: Setting gen_seed to -272651011 +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: Velocities were taken from a Maxwell distribution at 288 K -75: Number of degrees of freedom in T-Coupling group System is 9.00 +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: This run will generate roughly 0 Mb of data 75: 75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: @@ -288356,20 +287555,20 @@ 75: 75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0_input.mdp]: -75: You are using a plain Coulomb cut-off, which might produce artifacts. -75: You might want to consider using PME electrostatics. +75: This run will generate roughly 0 Mb of data 75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm 75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm 75: -75: This run will generate roughly 0 Mb of data +75: Note that mdrun will redetermine rlist based on the actual pair-list setup 75: -75: There were 2 NOTEs -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +75: This run will generate roughly 0 Mb of data +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 75: 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 @@ -288378,57 +287577,45 @@ 75: 75: Changing nstlist from 10 to 1, rlist from 0.736 to 0.7 75: -75: This is simulation 0 out of 4 running as a composite GROMACS +75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 1 out of 4 running as a composite GROMACS +75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 3 out of 4 running as a composite GROMACS +75: This is simulation 2 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: This is simulation 2 out of 4 running as a composite GROMACS +75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process -75: Using 1 OpenMP thread +75: Using 1 OpenMP thread Using 1 OpenMP thread 75: 75: Using 1 OpenMP thread 75: 75: Using 1 OpenMP thread 75: 75: +75: +75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 100 steps, 0.1 ps. -75: -75: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps -75: Using 1 OpenMP thread -75: 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 100 steps, 0.1 ps. -75: -75: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. 75: This can lead to significant performance degradation. 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). -75: starting mdrun 'spc2' -75: 100 steps, 0.1 ps. -75: -75: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps 75: 75: NOTE: The number of threads is not equal to the number of (logical) cpus 75: and the -pin option is set to auto: will not pin threads to cpus. @@ -288436,8 +287623,41 @@ 75: Consider using -pin on (and -pinoffset in case you run multiple jobs). 75: starting mdrun 'spc2' 75: 100 steps, 0.1 ps. +75: starting mdrun 'spc2' +75: 100 steps, 0.1 ps. +75: starting mdrun 'spc2' +75: 100 steps, 0.1 ps. +75: starting mdrun 'spc2' +75: 100 steps, 0.1 ps. +75: +75: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: +75: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: +75: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: +75: Step 3: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: Setting the LD random seed to -540016652 +75: +75: Generated 3 of the 3 non-bonded parameter combinations +75: +75: Generated 3 of the 3 1-4 parameter combinations 75: -75: Step 2: Run time exceeded 0.000 hours, will terminate the run within 400 steps +75: Excluding 2 bonded neighbours molecule type 'SOL' +75: +75: Setting gen_seed to 1568496631 +75: +75: Velocities were taken from a Maxwell distribution at 278 K +75: +75: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +75: +75: Calculated rlist for 1x1 atom pair-list as 0.744 nm, buffer size 0.044 nm +75: +75: Set rlist, assuming 4x4 atom pair-list, to 0.736 nm, buffer size 0.036 nm +75: +75: Note that mdrun will redetermine rlist based on the actual pair-list setup +75: +75: This run will generate roughly 0 Mb of data 75: 75: Writing final coordinates. 75: @@ -288446,49 +287666,49 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/InNvt_ReplicaExchangeTerminationTest_WritesCheckpointAfterMaxhTerminationAndThenRestarts_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 -75: 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 -75: 75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps 75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 75: -75: Overriding nsteps with value passed on the command line: 2 steps, 0.002 ps -75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 +75: Changing nstlist from 10 to 25, rlist from 0.738 to 0.815 75: +75: Changing nstlist from 10 to 25, rlist from 0.736 to 0.811 75: -75: This is simulation 0 out of 4 running as a composite GROMACS -75: multi-simulation job. Setup for this simulation: +75: Changing nstlist from 10 to 25, rlist from 0.737 to 0.812 75: -75: Using 1 MPI process 75: 75: This is simulation 1 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process +75: Using 1 OpenMP thread +75: 75: 75: This is simulation 3 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process +75: Using 1 OpenMP thread 75: -75: This is simulation 2 out of 4 running as a composite GROMACS +75: +75: This is simulation 0 out of 4 running as a composite GROMACS 75: multi-simulation job. Setup for this simulation: 75: 75: Using 1 MPI process 75: Using 1 OpenMP thread 75: -75: Using 1 OpenMP thread 75: -75: Using 1 OpenMP thread +75: This is simulation 2 out of 4 running as a composite GROMACS +75: multi-simulation job. Setup for this simulation: 75: +75: Using 1 MPI process 75: Using 1 OpenMP thread 75: 75: @@ -288527,13 +287747,13 @@ 75: Writing final coordinates. 75: 75: Writing final coordinates. -75: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (2006 ms) -75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (2006 ms total) +75: [ OK ] InNvt/ReplicaExchangeTerminationTest.WritesCheckpointAfterMaxhTerminationAndThenRestarts/0 (36 ms) +75: [----------] 1 test from InNvt/ReplicaExchangeTerminationTest (36 ms total) 75: 75: [----------] Global test environment tear-down -75: [==========] 5 tests from 2 test suites ran. (4761 ms total) +75: [==========] 5 tests from 2 test suites ran. (221 ms total) 75: [ PASSED ] 5 tests. -75/91 Test #75: MdrunMultiSimReplexTests ..................... Passed 6.28 sec +75/91 Test #75: MdrunMultiSimReplexTests ..................... Passed 0.62 sec test 76 Start 76: MdrunMultiSimReplexEquivalenceTests @@ -288545,25 +287765,25 @@ 76: [----------] 8 tests from LF/ReplicaExchangeTest 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -288581,23 +287801,34 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 288 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Velocities were taken from a Maxwell distribution at 268 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 2 NOTEs 76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -288606,29 +287837,29 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 2 NOTEs +76: 76: This run will generate roughly 0 Mb of data 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: Velocities were taken from a Maxwell distribution at 268 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs -76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -288637,16 +287868,16 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: +76: This run will generate roughly 0 Mb of data +76: 76: There were 2 NOTEs +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -288654,33 +287885,22 @@ 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 2 NOTEs -76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -288689,7 +287909,7 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -288697,10 +287917,12 @@ 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 3 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process +76: Using 1 OpenMP thread +76: 76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: @@ -288711,8 +287933,6 @@ 76: 76: Using 1 OpenMP thread 76: -76: Using 1 OpenMP thread -76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -288758,16 +287978,16 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (3314 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_1RanksPerSim_s (286 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288775,13 +287995,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288789,13 +288009,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288803,13 +288023,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -288821,51 +288041,43 @@ 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs +76: Velocities were taken from a Maxwell distribution at 268 K 76: -76: There was 1 WARNING +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Velocities were taken from a Maxwell distribution at 288 K 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: This run will generate roughly 0 Mb of data +76: Velocities were taken from a Maxwell distribution at 298 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288874,13 +288086,6 @@ 76: There were 2 NOTEs 76: 76: There was 1 WARNING -76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data @@ -288894,8 +288099,6 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -288906,11 +288109,7 @@ 76: 76: There was 1 WARNING 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -288919,11 +288118,19 @@ 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: +76: +76: There were 2 NOTEs +76: +76: There was 1 WARNING +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -288932,11 +288139,24 @@ 76: There were 2 NOTEs 76: 76: There was 1 WARNING -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -288945,7 +288165,7 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -288953,7 +288173,7 @@ 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -289005,8 +288225,6 @@ 76: Writing final coordinates. 76: 76: Writing final coordinates. -76: -76: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file @@ -289015,27 +288233,27 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (3126 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSim_s (220 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExcha -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: -76: ngeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: @@ -289051,13 +288269,13 @@ 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: @@ -289066,40 +288284,33 @@ 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: +76: Velocities were taken from a Maxwell distribution at 268 K 76: -76: There were 3 NOTEs +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: Velocities were taken from a Maxwell distribution at 298 K 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: This run will generate roughly 0 Mb of data +76: Velocities were taken from a Maxwell distribution at 278 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 288 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -289110,6 +288321,8 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: This run will generate roughly 0 Mb of data +76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -289117,21 +288330,15 @@ 76: 76: 76: There were 3 NOTEs +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: This run will generate roughly 0 Mb of data -76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' -76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Velocities were taken from a Maxwell distribution at 288 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -289141,6 +288348,9 @@ 76: 76: There were 3 NOTEs 76: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -289149,6 +288359,14 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 3 NOTEs +76: 76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: @@ -289169,16 +288387,17 @@ 76: 76: 76: There were 3 NOTEs -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: This is simulation 3 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: @@ -289186,20 +288405,19 @@ 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 0 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: Using 1 MPI process -76: This is simulation 3 out of 4 running as a composite GROMACS +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: +76: Using 1 MPI process 76: Using 1 OpenMP thread 76: 76: Using 1 OpenMP thread @@ -289250,21 +288468,21 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (3924 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_1RanksPerSim_s (210 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -289272,18 +288490,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -289329,55 +288547,61 @@ 76: system, you can probably ignore this warning. 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 268 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 288 K +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 298 K +76: +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: This run will generate roughly 0 Mb of data -76: 76: There were 3 NOTEs 76: 76: There was 1 WARNING +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Generated 330891 of the 330891 1-4 parameter combinations -76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -289398,16 +288622,6 @@ 76: This run will generate roughly 0 Mb of data 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 3 NOTEs -76: -76: There was 1 WARNING -76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -289418,11 +288632,15 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: +76: There were 3 NOTEs +76: +76: There was 1 WARNING 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -289433,9 +288651,7 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: @@ -289444,39 +288660,40 @@ 76: There were 3 NOTEs 76: 76: There was 1 WARNING -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: +76: This run will generate roughly 0 Mb of data +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: -76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 3 out of 4 running as a composite GROMACS +76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process 76: Using 1 OpenMP thread 76: +76: This is simulation 0 out of 4 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: 76: -76: NOTE: The number of threads is not equal to the number of (logical) cpus -76: and the -pin option is set to auto: will not pin threads to cpus. -76: This can lead to significant performance degradation. -76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: Using 1 MPI process +76: Using 1 OpenMP thread 76: -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -289487,15 +288704,16 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: -76: This is simulation 1 out of 4 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: 76: -76: Using 1 MPI process -76: Using 1 OpenMP thread +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: +76: NOTE: The number of threads is not equal to the number of (logical) cpus +76: and the -pin option is set to auto: will not pin threads to cpus. +76: This can lead to significant performance degradation. +76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -289525,7 +288743,7 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (3562 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSim_s (212 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s 76: 76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: @@ -289548,13 +288766,13 @@ 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -289565,17 +288783,6 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. @@ -289584,6 +288791,9 @@ 76: 76: There were 2 NOTEs 76: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -289592,19 +288802,27 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: +76: There were 2 NOTEs +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 1 out of 2 running as a composite GROMACS +76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: This is simulation 0 out of 2 running as a composite GROMACS +76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes @@ -289617,8 +288835,6 @@ 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -289626,6 +288842,8 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: @@ -289634,38 +288852,32 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.3%. -76: The balanceable part of the MD step is 46%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.6%. -76: +76: Average load imbalance: 1.6%. +76: The balanceable part of the MD step is 44%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.7%. 76: -76: NOTE: 13 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.0%. -76: The balanceable part of the MD step is 47%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.4%. -76: +76: Average load imbalance: 0.7%. +76: The balanceable part of the MD step is 44%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: -76: NOTE: 14 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (2861 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_Crescale_4Ranks_2RanksPerSim_s (205 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -289673,13 +288885,13 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -289696,17 +288908,13 @@ 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: 76: +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: There were 2 NOTEs +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: There was 1 WARNING +76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -289718,11 +288926,15 @@ 76: 76: This run will generate roughly 0 Mb of data 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: +76: There were 2 NOTEs +76: +76: There was 1 WARNING 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K @@ -289744,9 +288956,9 @@ 76: There were 2 NOTEs 76: 76: There was 1 WARNING -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -289755,19 +288967,21 @@ 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes +76: Using 1 OpenMP thread per MPI process +76: 76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process 76: -76: Using 1 OpenMP thread per MPI process -76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. 76: This can lead to significant performance degradation. 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). +76: starting mdrun 'spc2' +76: 16 steps, 0.0 ps. 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus 76: and the -pin option is set to auto: will not pin threads to cpus. @@ -289775,68 +288989,51 @@ 76: Consider using -pin on (and -pinoffset in case you run multiple jobs). 76: starting mdrun 'spc2' 76: 16 steps, 0.0 ps. -76: starting mdrun 'spc2' -76: 16 steps, 0.0 ps. 76: 76: Writing final coordinates. 76: -76: -76: Dynamic load balancing report: -76: DLB was turned on during the run due to measured imbalance. -76: Average load imbalance: 13.2%. -76: The balanceable part of the MD step is 21%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 2.8%. -76: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -76: -76: -76: NOTE: 23 % of the run time was spent in domain decomposition, -76: 0 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: -76: NOTE: 18 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 3.7%. -76: The balanceable part of the MD step is 30%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 1.1%. +76: Average load imbalance: 0.8%. +76: The balanceable part of the MD step is 48%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.4%. 76: 76: -76: NOTE: 11 % of the run time was spent in domain decomposition, -76: 0 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) 76: -76: NOTE: 18 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options +76: Dynamic load balancing report: +76: DLB was off during the run due to low measured imbalance. +76: Average load imbalance: 2.7%. +76: The balanceable part of the MD step is 48%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 1.3%. +76: 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (2997 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSim_s (209 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: @@ -289847,10 +289044,19 @@ 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: 76: Velocities were taken from a Maxwell distribution at 298 K +76: +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -289860,22 +289066,17 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: There were 3 NOTEs +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: This run will generate roughly 0 Mb of data +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -289885,28 +289086,24 @@ 76: 76: There were 3 NOTEs 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: There were 3 NOTEs 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: This run will generate roughly 0 Mb of data 76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: +76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 +76: 76: This is simulation 0 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process 76: -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 -76: 76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: @@ -289930,49 +289127,42 @@ 76: 76: Writing final coordinates. 76: +76: Writing final coordinates. +76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.8%. -76: The balanceable part of the MD step is 1%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.0%. -76: +76: Average load imbalance: 0.3%. +76: The balanceable part of the MD step is 49%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: -76: Writing final coordinates. 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. 76: Average load imbalance: 0.7%. -76: The balanceable part of the MD step is 1%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.0%. -76: +76: The balanceable part of the MD step is 49%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: -76: NOTE: 31 % of the run time was spent in domain decomposition, -76: 0 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: -76: NOTE: 13 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (3026 ms) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_Crescale_4Ranks_2RanksPerSim_s (203 ms) 76: [ RUN ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -289980,18 +289170,18 @@ 76: system, you can probably ignore this warning. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 76: 1 76: 76: -76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: +76: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are generating velocities so I am assuming you are equilibrating a 76: system. You are using Parrinello-Rahman pressure coupling, but this can 76: be unstable for equilibration. If your system crashes, try equilibrating @@ -289999,18 +289189,25 @@ 76: system, you can probably ignore this warning. 76: 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: +76: Generated 330891 of the 330891 1-4 parameter combinations +76: 76: Velocities were taken from a Maxwell distribution at 298 K +76: +76: Excluding 2 bonded neighbours molecule type 'SOL' +76: +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: @@ -290018,7 +289215,7 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -290030,12 +289227,13 @@ 76: 76: There was 1 WARNING 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: This run will generate roughly 0 Mb of data 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -290043,36 +289241,28 @@ 76: 76: 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K -76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm -76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm -76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: 76: There were 3 NOTEs 76: 76: There was 1 WARNING 76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 2 running as a composite GROMACS -76: multi-simulation job. Setup for this simulation: -76: -76: Using 2 MPI processes 76: This is simulation 1 out of 2 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process 76: +76: This is simulation 0 out of 2 running as a composite GROMACS +76: multi-simulation job. Setup for this simulation: +76: +76: Using 2 MPI processes 76: Using 1 OpenMP thread per MPI process 76: 76: @@ -290097,35 +289287,28 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.2%. -76: The balanceable part of the MD step is 41%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.5%. +76: Average load imbalance: 0.6%. +76: The balanceable part of the MD step is 49%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.3%. 76: 76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 2.1%. -76: The balanceable part of the MD step is 41%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.9%. -76: -76: -76: NOTE: 18 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options +76: Average load imbalance: 0.5%. +76: The balanceable part of the MD step is 48%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.2%. 76: -76: NOTE: 15 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/LF_ReplicaExchangeTest_Works_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (3082 ms) -76: [----------] 8 tests from LF/ReplicaExchangeTest (26119 ms total) +76: [ OK ] LF/ReplicaExchangeTest.Works/md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSim_s (205 ms) +76: [----------] 8 tests from LF/ReplicaExchangeTest (1757 ms total) 76: 76: [----------] 2 tests from VV/ReplicaExchangeTest -76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -290142,8 +289325,9 @@ 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: +76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -290153,25 +289337,17 @@ 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations -76: Generating 1-4 interactions: fudge = 0.5 76: Generated 330891 of the 330891 non-bonded parameter combinations 76: Generating 1-4 interactions: fudge = 0.5 +76: Generating 1-4 interactions: fudge = 0.5 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 268 K +76: Velocities were taken from a Maxwell distribution at 288 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs -76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -290180,29 +289356,23 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 278 K +76: There were 2 NOTEs +76: +76: This run will generate roughly 0 Mb of data 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 288 K +76: Velocities were taken from a Maxwell distribution at 298 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. -76: -76: -76: -76: There were 2 NOTEs -76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm @@ -290211,41 +289381,47 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: -76: This run will generate roughly 0 Mb of data -76: Number of degrees of freedom in T-Coupling group System is 27.00 -76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: -76: There were 2 NOTEs -76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: This run will generate roughly 0 Mb of data 76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: There were 2 NOTEs 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: This run will generate roughly 0 Mb of data +76: Velocities were taken from a Maxwell distribution at 268 K 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: 76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: Velocities were taken from a Maxwell distribution at 298 K +76: Velocities were taken from a Maxwell distribution at 278 K 76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm +76: +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm +76: +76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. 76: You might want to consider using PME electrostatics. 76: 76: 76: 76: There were 2 NOTEs +76: Note that mdrun will redetermine rlist based on the actual pair-list setup +76: +76: This run will generate roughly 0 Mb of data +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -290255,12 +289431,20 @@ 76: 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. +76: +76: +76: +76: There were 2 NOTEs +76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_2/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -290269,19 +289453,20 @@ 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: -76: This is simulation 0 out of 4 running as a composite GROMACS +76: This is simulation 1 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 2 out of 4 running as a composite GROMACS +76: This is simulation 3 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 1 out of 4 running as a composite GROMACS +76: This is simulation 2 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process -76: This is simulation 3 out of 4 running as a composite GROMACS +76: Using 1 OpenMP thread +76: This is simulation 0 out of 4 running as a composite GROMACS 76: multi-simulation job. Setup for this simulation: 76: 76: Using 1 MPI process @@ -290291,7 +289476,6 @@ 76: 76: Using 1 OpenMP thread 76: -76: Using 1 OpenMP thread 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -290337,16 +289521,16 @@ 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_3/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (3286 ms) +76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_1RanksPerSim_s (247 ms) 76: [ RUN ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. 76: 76: -76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You have set rlist larger than the interaction cut-off, but you also have 76: verlet-buffer-tolerance > 0. Will set rlist using 76: verlet-buffer-tolerance. @@ -290358,18 +289542,19 @@ 76: 76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Generated 330891 of the 330891 1-4 parameter combinations 76: -76: Velocities were taken from a Maxwell distribution at 298 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: -76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: -76: You are using a plain Coulomb cut-off, which might produce artifacts. -76: You might want to consider using PME electrostatics. +76: Excluding 2 bonded neighbours molecule type 'SOL' 76: +76: Velocities were taken from a Maxwell distribution at 298 K 76: +76: Velocities were taken from a Maxwell distribution at 278 K +76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Number of degrees of freedom in T-Coupling group System is 27.00 76: -76: There were 2 NOTEs +76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: 76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K 76: @@ -290377,16 +289562,12 @@ 76: 76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Note that mdrun will redetermine rlist based on the actual pair-list setup -76: -76: This run will generate roughly 0 Mb of data 76: -76: Generated 330891 of the 330891 1-4 parameter combinations +76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Excluding 2 bonded neighbours molecule type 'SOL' +76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: -76: Velocities were taken from a Maxwell distribution at 278 K -76: Number of degrees of freedom in T-Coupling group System is 27.00 +76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: 76: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -290396,18 +289577,21 @@ 76: 76: There were 2 NOTEs 76: -76: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K +76: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s_input.mdp]: +76: You are using a plain Coulomb cut-off, which might produce artifacts. +76: You might want to consider using PME electrostatics. 76: -76: Calculated rlist for 1x1 atom pair-list as 0.750 nm, buffer size 0.050 nm 76: -76: Set rlist, assuming 4x4 atom pair-list, to 0.741 nm, buffer size 0.041 nm 76: +76: There were 2 NOTEs 76: Note that mdrun will redetermine rlist based on the actual pair-list setup 76: 76: This run will generate roughly 0 Mb of data -76: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: +76: This run will generate roughly 0 Mb of data +76: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +76: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 76: 76: Changing nstlist from 10 to 25, rlist from 0.741 to 0.823 @@ -290420,9 +289604,9 @@ 76: multi-simulation job. Setup for this simulation: 76: 76: Using 2 MPI processes -76: Using 1 OpenMP thread per MPI process +76: Using 1 OpenMP thread per MPI processUsing 1 OpenMP thread per MPI process +76: 76: -76: Using 1 OpenMP thread per MPI process 76: 76: 76: NOTE: The number of threads is not equal to the number of (logical) cpus @@ -290446,43 +289630,29 @@ 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 8.5%. -76: The balanceable part of the MD step is 1%, load imbalance is computed from this. +76: Average load imbalance: 0.3%. +76: The balanceable part of the MD step is 37%, load imbalance is computed from this. 76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: 76: -76: NOTE: 36 % of the run time was spent in domain decomposition, -76: 0 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) -76: -76: NOTE: 5 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options -76: 76: 76: Dynamic load balancing report: 76: DLB was off during the run due to low measured imbalance. -76: Average load imbalance: 1.2%. -76: The balanceable part of the MD step is 3%, load imbalance is computed from this. -76: Part of the total run time spent waiting due to load imbalance: 0.0%. -76: -76: -76: NOTE: 44 % of the run time was spent in domain decomposition, -76: 0 % of the run time was spent in pair search, -76: you might want to increase nstlist (this has no effect on accuracy) +76: Average load imbalance: 0.2%. +76: The balanceable part of the MD step is 38%, load imbalance is computed from this. +76: Part of the total run time spent waiting due to load imbalance: 0.1%. 76: -76: NOTE: 6 % of the run time was spent communicating energies, -76: you might want to increase some nst* mdp options 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_0/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 76: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/sim_1/VV_ReplicaExchangeTest_Works_mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s.edr as single precision energy file 76: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (3293 ms) -76: [----------] 2 tests from VV/ReplicaExchangeTest (6636 ms total) +76: [ OK ] VV/ReplicaExchangeTest.Works/mdvv_NoseHoover_No_4Ranks_2RanksPerSim_s (224 ms) +76: [----------] 2 tests from VV/ReplicaExchangeTest (473 ms total) 76: 76: [----------] Global test environment tear-down -76: [==========] 10 tests from 2 test suites ran. (33654 ms total) +76: [==========] 10 tests from 2 test suites ran. (2358 ms total) 76: [ PASSED ] 10 tests. -76/91 Test #76: MdrunMultiSimReplexEquivalenceTests .......... Passed 35.11 sec +76/91 Test #76: MdrunMultiSimReplexEquivalenceTests .......... Passed 2.74 sec test 77 Start 77: MdrunMpi1RankPmeTests @@ -290492,35 +289662,37 @@ 77: [==========] Running 19 tests from 1 test suite. 77: [----------] Global test environment set-up. 77: [----------] 19 tests from ReproducesEnergies/PmeTest -77: Setting the LD random seed to 1878523899 +77: Setting the LD random seed to -1084331051 77: 77: Generated 8 of the 10 non-bonded parameter combinations 77: 77: Excluding 2 bonded neighbours molecule type 'Methanol' 77: 77: Excluding 2 bonded neighbours molecule type 'SOL' +77: Number of degrees of freedom in T-Coupling group rest is 12.00 +77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 77: 77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 77: 77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K 77: +77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +77: NVE simulation: will use the initial temperature of 1046.791 K for +77: determining the Verlet buffer size +77: +77: 77: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 77: 77: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm 77: 77: Note that mdrun will redetermine rlist based on the actual pair-list setup 77: Calculating fourier grid dimensions for X Y Z -77: Number of degrees of freedom in T-Coupling group rest is 12.00 -77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature -77: -77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -77: NVE simulation: will use the initial temperature of 1046.791 K for -77: determining the Verlet buffer size -77: 77: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 77: 77: Estimate for the relative computational load of the PME mesh part: 1.00 77: +77: This run will generate roughly 0 Mb of data +77: 77: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: The optimal PME mesh load for parallel simulations is below 0.5 77: and for highly parallel simulations between 0.25 and 0.33, @@ -290528,15 +289700,13 @@ 77: 77: 77: -77: This run will generate roughly 0 Mb of data -77: 77: There were 2 NOTEs 77: 77: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: For a correct single-point energy evaluation with nsteps = 0, use 77: continuation = yes to avoid constraining the input coordinates. 77: -77: Setting the LD random seed to -243826721 +77: Setting the LD random seed to -1409360641 77: 77: Generated 8 of the 10 non-bonded parameter combinations 77: @@ -290548,24 +289718,17 @@ 77: Number of degrees of freedom in T-Coupling group rest is 13.00 77: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 77: -77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -77: 77: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: NVE simulation: will use the initial temperature of 966.268 K for 77: determining the Verlet buffer size 77: 77: +77: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +77: 77: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 77: 77: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 77: -77: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm -77: -77: Note that mdrun will redetermine rlist based on the actual pair-list setup -77: Calculating fourier grid dimensions for X Y Z -77: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 -77: -77: Estimate for the relative computational load of the PME mesh part: 1.00 77: 77: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 77: The optimal PME mesh load for parallel simulations is below 0.5 @@ -290574,11 +289737,18 @@ 77: 77: 77: -77: This run will generate roughly 0 Mb of data -77: 77: There were 3 NOTEs +77: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm +77: +77: Note that mdrun will redetermine rlist based on the actual pair-list setup +77: Calculating fourier grid dimensions for X Y Z +77: Using a fourier grid of 28x28x128, spacing 0.108 0.108 0.118 +77: +77: Estimate for the relative computational load of the PME mesh part: 1.00 +77: +77: This run will generate roughly 0 Mb of data 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -290595,13 +289765,13 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.287 0.144 199.7 +77: Time: 0.869 0.435 200.0 77: (ns/day) (hour/ns) -77: Performance: 12.605 1.904 +77: Performance: 4.173 5.751 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (1084 ms) +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (574 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -290618,11 +289788,11 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.268 0.134 199.8 +77: Time: 0.418 0.209 199.9 77: (ns/day) (hour/ns) -77: Performance: 13.502 1.778 +77: Performance: 8.678 2.766 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (178 ms) +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (214 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -290648,7 +289818,7 @@ 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -290663,11 +289833,11 @@ 77: 0 steps, 0.0 ps. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.414 0.207 199.8 +77: Time: 0.004 0.002 194.1 77: (ns/day) (hour/ns) -77: Performance: 0.417 57.514 +77: Performance: 47.595 0.504 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (3358 ms) +77: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (522 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -290704,7 +289874,7 @@ 77: PME GPU does not support: 77: Non-GPU build of GROMACS. 77: -77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (12 ms) +77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -290748,7 +289918,7 @@ 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu -77: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +77: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 77: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 77: Can not increase nstlist because an NVE ensemble is used 77: Using 1 MPI process @@ -290765,11 +289935,11 @@ 77: Writing final coordinates. 77: 77: Core t (s) Wall t (s) (%) -77: Time: 0.688 0.344 199.9 +77: Time: 0.026 0.013 199.4 77: (ns/day) (hour/ns) -77: Performance: 5.275 4.550 +77: Performance: 139.844 0.172 77: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (453 ms) +77: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (18 ms) 77: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 77: ./src/programs/mdrun/tests/pmetest.cpp:331: Skipped 77: Test is being skipped because: @@ -290786,10 +289956,10 @@ 77: Non-GPU build of GROMACS. 77: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -77: [----------] 19 tests from ReproducesEnergies/PmeTest (5109 ms total) +77: [----------] 19 tests from ReproducesEnergies/PmeTest (1334 ms total) 77: 77: [----------] Global test environment tear-down -77: [==========] 19 tests from 1 test suite ran. (5414 ms total) +77: [==========] 19 tests from 1 test suite ran. (1805 ms total) 77: [ PASSED ] 4 tests. 77: [ SKIPPED ] 15 tests, listed below: 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -290807,7 +289977,7 @@ 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 77: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -77/91 Test #77: MdrunMpi1RankPmeTests ........................ Passed 6.72 sec +77/91 Test #77: MdrunMpi1RankPmeTests ........................ Passed 2.19 sec test 78 Start 78: MdrunMpi2RankPmeTests @@ -290817,36 +289987,22 @@ 78: [==========] Running 19 tests from 1 test suite. 78: [----------] Global test environment set-up. 78: [----------] 19 tests from ReproducesEnergies/PmeTest -78: Setting the LD random seed to -138936833 +78: Setting the LD random seed to -29420033 78: 78: Generated 8 of the 10 non-bonded parameter combinations 78: 78: Excluding 2 bonded neighbours molecule type 'Methanol' 78: 78: Excluding 2 bonded neighbours molecule type 'SOL' -78: -78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -78: -78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K -78: -78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm -78: -78: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm -78: 78: Number of degrees of freedom in T-Coupling group rest is 12.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: +78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: NVE simulation: will use the initial temperature of 1046.791 K for 78: determining the Verlet buffer size 78: -78: Note that mdrun will redetermine rlist based on the actual pair-list setup -78: Calculating fourier grid dimensions for X Y Z -78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 -78: -78: Estimate for the relative computational load of the PME mesh part: 1.00 -78: -78: This run will generate roughly 0 Mb of data 78: 78: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: The optimal PME mesh load for parallel simulations is below 0.5 @@ -290857,11 +290013,25 @@ 78: 78: There were 2 NOTEs 78: +78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 1046.79 K +78: +78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm +78: +78: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm +78: +78: Note that mdrun will redetermine rlist based on the actual pair-list setup +78: Calculating fourier grid dimensions for X Y Z +78: Using a fourier grid of 28x28x28, spacing 0.108 0.108 0.108 +78: +78: Estimate for the relative computational load of the PME mesh part: 1.00 +78: +78: This run will generate roughly 0 Mb of data +78: 78: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: 78: For a correct single-point energy evaluation with nsteps = 0, use 78: continuation = yes to avoid constraining the input coordinates. 78: -78: Setting the LD random seed to -774383137 +78: Setting the LD random seed to -1042843649 78: 78: Generated 8 of the 10 non-bonded parameter combinations 78: @@ -290870,10 +290040,6 @@ 78: Excluding 2 bonded neighbours molecule type 'SOL' 78: 78: Searching the wall atom type(s) -78: -78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 -78: -78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K 78: Number of degrees of freedom in T-Coupling group rest is 13.00 78: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 78: @@ -290882,6 +290048,19 @@ 78: determining the Verlet buffer size 78: 78: +78: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: +78: The optimal PME mesh load for parallel simulations is below 0.5 +78: and for highly parallel simulations between 0.25 and 0.33, +78: for higher performance, increase the cut-off and the PME grid spacing. +78: +78: +78: +78: There were 3 NOTEs +78: +78: The largest distance between excluded atoms is 0.190 nm between atom 1 and 3 +78: +78: Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 966.268 K +78: 78: Calculated rlist for 1x1 atom pair-list as 1.000 nm, buffer size 0.000 nm 78: 78: Set rlist, assuming 4x4 atom pair-list, to 1.000 nm, buffer size 0.000 nm @@ -290893,17 +290072,8 @@ 78: Estimate for the relative computational load of the PME mesh part: 1.00 78: 78: This run will generate roughly 0 Mb of data -78: -78: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_input.mdp]: -78: The optimal PME mesh load for parallel simulations is below 0.5 -78: and for highly parallel simulations between 0.25 and 0.33, -78: for higher performance, increase the cut-off and the PME grid spacing. -78: -78: -78: -78: There were 3 NOTEs 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -290921,23 +290091,23 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 11.2%. -78: The balanceable part of the MD step is 33%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 3.7%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 4.3%. +78: The balanceable part of the MD step is 12%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.5%. 78: 78: -78: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +78: NOTE: 26 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 32.169 8.042 400.0 +78: Time: 0.056 0.014 398.0 78: (ns/day) (hour/ns) -78: Performance: 0.226 106.381 +78: Performance: 128.648 0.187 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (9331 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_cpu (170 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -290955,22 +290125,21 @@ 78: 78: 78: Dynamic load balancing report: -78: DLB was turned on during the run due to measured imbalance. -78: Average load imbalance: 35.9%. -78: The balanceable part of the MD step is 14%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 5.0%. -78: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +78: DLB was off during the run due to low measured imbalance. +78: Average load imbalance: 1.1%. +78: The balanceable part of the MD step is 12%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.1%. 78: 78: -78: NOTE: 9 % of the run time was spent communicating energies, +78: NOTE: 22 % of the run time was spent communicating energies, 78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 9.211 2.322 396.6 +78: Time: 0.046 0.012 397.8 78: (ns/day) (hour/ns) -78: Performance: 0.781 30.720 +78: Performance: 156.799 0.153 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_0_pme_auto.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (2512 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_auto (17 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu @@ -290978,7 +290147,7 @@ 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_auto (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -290992,22 +290161,18 @@ 78: starting mdrun 'spc-and-methanol' 78: 0 steps, 0.0 ps. 78: -78: NOTE: 42 % of the run time was spent in domain decomposition, -78: 14 % of the run time was spent in pair search, -78: you might want to increase nstlist (this has no effect on accuracy) -78: 78: Core t (s) Wall t (s) (%) -78: Time: 1.124 0.281 399.7 +78: Time: 0.005 0.001 376.3 78: (ns/day) (hour/ns) -78: Performance: 0.307 78.095 +78: Performance: 69.556 0.345 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (3658 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_cpu (497 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -291024,13 +290189,13 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 4.830 1.221 395.5 +78: Time: 0.049 0.012 395.9 78: (ns/day) (hour/ns) -78: Performance: 1.486 16.152 +78: Performance: 147.033 0.163 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (2014 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_cpu (108 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto -78: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -291047,13 +290212,11 @@ 78: Writing final coordinates. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 6.664 1.684 395.8 +78: Time: 0.330 0.083 399.2 78: (ns/day) (hour/ns) -78: Performance: 1.078 22.272 +78: Performance: 21.925 1.095 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_notunepme_npme_1_pme_auto.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -78: [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (1896 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_auto (88 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu @@ -291061,6 +290224,8 @@ 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_1_pme_gpu_pmefft_auto (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_with_walls.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes 78: Using 2 OpenMP threads per MPI process @@ -291074,17 +290239,17 @@ 78: 0 steps, 0.0 ps. 78: 78: Core t (s) Wall t (s) (%) -78: Time: 0.234 0.072 326.8 +78: Time: 0.007 0.002 341.2 78: (ns/day) (hour/ns) -78: Performance: 1.205 19.915 +78: Performance: 40.654 0.590 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_with_walls_mdrun_notunepme_npme_1_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -78: [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (2243 ms) +78: Reading energy frame 0 time 0.000 Last energy frame read 0 time 0.000 [ OK ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_cpu (393 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu +78: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 78: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_basic.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 78: Can not increase nstlist because an NVE ensemble is used 78: Using 2 MPI processes @@ -291103,25 +290268,28 @@ 78: 78: Dynamic load balancing report: 78: DLB was off during the run due to low measured imbalance. -78: Average load imbalance: 8.7%. -78: The balanceable part of the MD step is 17%, load imbalance is computed from this. -78: Part of the total run time spent waiting due to load imbalance: 1.5%. +78: Average load imbalance: 1.6%. +78: The balanceable part of the MD step is 12%, load imbalance is computed from this. +78: Part of the total run time spent waiting due to load imbalance: 0.2%. +78: 78: +78: NOTE: 23 % of the run time was spent communicating energies, +78: you might want to increase some nst* mdp options 78: 78: Core t (s) Wall t (s) (%) -78: Time: 9.424 2.372 397.3 +78: Time: 0.048 0.012 396.8 78: (ns/day) (hour/ns) -78: Performance: 0.765 31.373 +78: Performance: 151.382 0.159 78: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/ReproducesEnergies_PmeTest_Runs_basic_mdrun_tunepme_npme_0_pme_cpu.edr as single precision energy file -78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (2863 ms) +78: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_cpu (17 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu (0 ms) 78: [ RUN ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu (0 ms) -78: [----------] 19 tests from ReproducesEnergies/PmeTest (24575 ms total) +78: [----------] 19 tests from ReproducesEnergies/PmeTest (1297 ms total) 78: 78: [----------] Global test environment tear-down -78: [==========] 19 tests from 1 test suite ran. (24965 ms total) +78: [==========] 19 tests from 1 test suite ran. (1343 ms total) 78: [ PASSED ] 7 tests. 78: [ SKIPPED ] 12 tests, listed below: 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_notunepme_npme_0_pme_gpu_pmefft_cpu @@ -291136,7 +290304,7 @@ 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/with_walls_mdrun_notunepme_npme_1_pme_gpu_pmefft_gpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_cpu 78: [ SKIPPED ] ReproducesEnergies/PmeTest.Runs/basic_mdrun_tunepme_npme_0_pme_gpu_pmefft_gpu -78/91 Test #78: MdrunMpi2RankPmeTests ........................ Passed 26.42 sec +78/91 Test #78: MdrunMpi2RankPmeTests ........................ Passed 1.71 sec test 79 Start 79: MdrunCoordinationBasicTests1Rank @@ -291157,6 +290325,9 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291164,11 +290335,6 @@ 79: determining the Verlet buffer size 79: 79: -79: There were 3 NOTEs -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291178,7 +290344,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: +79: There were 3 NOTEs +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -291192,9 +290360,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.065 0.066 99.9 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 22.396 1.072 +79: Performance: 198.224 0.121 79: 79: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291205,6 +290373,9 @@ 79: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: Setting nstcalcenergy (100) equal to nstenergy (1) 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291212,11 +290383,6 @@ 79: determining the Verlet buffer size 79: 79: -79: There were 3 NOTEs -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291226,7 +290392,9 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: +79: There were 3 NOTEs +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -291240,9 +290408,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.028 0.028 99.6 +79: Time: 0.004 0.005 99.4 79: (ns/day) (hour/ns) -79: Performance: 52.397 0.458 +79: Performance: 325.132 0.074 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -291260,6 +290428,9 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291267,19 +290438,6 @@ 79: determining the Verlet buffer size 79: 79: -79: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -79: COM removal frequency is set to (1). -79: Other settings require a global communication frequency of 4. -79: Note that this will require additional global communication steps, -79: which will reduce performance when using multiple ranks. -79: Consider setting nstcomm to a multiple of 4. -79: -79: -79: There were 5 NOTEs -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: 79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291289,7 +290447,17 @@ 79: Note that mdrun will redetermine rlist based on the actual pair-list setup 79: 79: This run will generate roughly 0 Mb of data -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: +79: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +79: COM removal frequency is set to (1). +79: Other settings require a global communication frequency of 4. +79: Note that this will require additional global communication steps, +79: which will reduce performance when using multiple ranks. +79: Consider setting nstcomm to a multiple of 4. +79: +79: +79: There were 5 NOTEs +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -291303,9 +290471,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.024 0.024 99.9 +79: Time: 0.004 0.004 99.4 79: (ns/day) (hour/ns) -79: Performance: 61.302 0.392 +79: Performance: 343.151 0.070 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -291319,15 +290487,15 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: NVE simulation: will use the initial temperature of 68.810 K for 79: determining the Verlet buffer size 79: -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' 79: 79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 79: @@ -291348,7 +290516,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -291362,9 +290530,9 @@ 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.034 0.034 99.8 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 42.896 0.559 +79: Performance: 208.114 0.115 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -291378,6 +290546,9 @@ 79: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 79: setting nstcomm equal to nstcalcenergy for less overhead 79: +79: Generated 1 of the 1 non-bonded parameter combinations +79: +79: Excluding 1 bonded neighbours molecule type 'Argon' 79: Number of degrees of freedom in T-Coupling group System is 33.00 79: 79: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291385,6 +290556,16 @@ 79: determining the Verlet buffer size 79: 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 100. @@ -291394,7 +290575,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -291402,28 +290583,15 @@ 79: 79: 79: NOTE: Thread affinity was not set. -79: Generated 1 of the 1 non-bonded parameter combinations -79: -79: Excluding 1 bonded neighbours molecule type 'Argon' -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.030 0.030 99.8 +79: Time: 0.005 0.005 99.5 79: (ns/day) (hour/ns) -79: Performance: 49.643 0.483 +79: Performance: 278.609 0.086 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 79: @@ -291447,6 +290615,16 @@ 79: determining the Verlet buffer size 79: 79: +79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +79: +79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +79: +79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +79: +79: Note that mdrun will redetermine rlist based on the actual pair-list setup +79: +79: This run will generate roughly 0 Mb of data +79: 79: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 79: COM removal frequency is set to (1). 79: Other settings require a global communication frequency of 100. @@ -291456,7 +290634,7 @@ 79: 79: 79: There were 4 NOTEs -79: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +79: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 79: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 79: Can not increase nstlist because an NVE ensemble is used 79: Using 1 MPI process @@ -291464,34 +290642,24 @@ 79: 79: 79: NOTE: Thread affinity was not set. -79: -79: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -79: -79: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -79: -79: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -79: -79: Note that mdrun will redetermine rlist based on the actual pair-list setup -79: -79: This run will generate roughly 0 Mb of data 79: starting mdrun 'Argon' 79: 16 steps, 0.0 ps. 79: 79: Writing final coordinates. 79: 79: Core t (s) Wall t (s) (%) -79: Time: 0.029 0.029 99.8 +79: Time: 0.007 0.007 99.6 79: (ns/day) (hour/ns) -79: Performance: 49.801 0.482 +79: Performance: 204.101 0.118 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 79: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -79: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (371 ms) -79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (371 ms total) +79: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (65 ms) +79: [----------] 1 test from BasicPropagators/PeriodicActionsTest (65 ms total) 79: 79: [----------] Global test environment tear-down -79: [==========] 1 test from 1 test suite ran. (638 ms total) +79: [==========] 1 test from 1 test suite ran. (91 ms total) 79: [ PASSED ] 1 test. -79/91 Test #79: MdrunCoordinationBasicTests1Rank ............. Passed 2.01 sec +79/91 Test #79: MdrunCoordinationBasicTests1Rank ............. Passed 0.48 sec test 80 Start 80: MdrunCoordinationBasicTests2Ranks @@ -291512,6 +290680,9 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291519,11 +290690,6 @@ 80: determining the Verlet buffer size 80: 80: -80: There were 3 NOTEs -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291533,7 +290699,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -291552,24 +290720,19 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 33.2%. -80: The balanceable part of the MD step is 54%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 17.8%. +80: Average load imbalance: 5.0%. +80: The balanceable part of the MD step is 52%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 2.6%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: -80: NOTE: 17.8 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. 80: 80: NOTE: 47 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 1.240 0.636 195.0 +80: Time: 0.026 0.013 198.9 80: (ns/day) (hour/ns) -80: Performance: 2.310 10.390 +80: Performance: 113.960 0.211 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -291580,6 +290743,9 @@ 80: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 80: Setting nstcalcenergy (100) equal to nstenergy (1) 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291587,11 +290753,6 @@ 80: determining the Verlet buffer size 80: 80: -80: There were 3 NOTEs -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291601,7 +290762,9 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: +80: There were 3 NOTEs +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -291619,25 +290782,19 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 33.6%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 16.7%. -80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +80: DLB was off during the run due to low measured imbalance. +80: Average load imbalance: 3.4%. +80: The balanceable part of the MD step is 53%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 1.8%. 80: -80: NOTE: 16.7 % of the available CPU time was lost due to load imbalance -80: in the domain decomposition. -80: You can consider manually changing the decomposition (option -dd); -80: e.g. by using fewer domains along the box dimension in which there is -80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 45 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.892 0.460 194.0 +80: Time: 0.010 0.005 197.6 80: (ns/day) (hour/ns) -80: Performance: 3.194 7.515 +80: Performance: 279.684 0.086 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -291673,6 +290830,8 @@ 80: 80: 80: There were 5 NOTEs +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Generated 1 of the 1 non-bonded parameter combinations 80: 80: Excluding 1 bonded neighbours molecule type 'Argon' @@ -291686,8 +290845,6 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes 80: Using 1 OpenMP thread per MPI process @@ -291704,20 +290861,21 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 2.4%. -80: The balanceable part of the MD step is 50%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 1.2%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 7.4%. +80: The balanceable part of the MD step is 49%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.6%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: -80: NOTE: 59 % of the run time was spent communicating energies, +80: NOTE: 43 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.160 0.094 170.5 +80: Time: 0.010 0.005 197.3 80: (ns/day) (hour/ns) -80: Performance: 15.675 1.531 -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Performance: 303.321 0.079 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file @@ -291732,6 +290890,9 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291748,9 +290909,6 @@ 80: 80: 80: There were 4 NOTEs -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' 80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: @@ -291761,7 +290919,7 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -291780,19 +290938,26 @@ 80: 80: Dynamic load balancing report: 80: DLB was turned on during the run due to measured imbalance. -80: Average load imbalance: 4.4%. -80: The balanceable part of the MD step is 49%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 2.1%. +80: Average load imbalance: 13.5%. +80: The balanceable part of the MD step is 46%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 6.2%. 80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: +80: NOTE: 6.2 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.066 0.033 199.4 +80: Time: 0.014 0.007 198.2 80: (ns/day) (hour/ns) -80: Performance: 44.261 0.542 +80: Performance: 201.110 0.119 +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: @@ -291835,9 +291000,7 @@ 80: 80: 80: There were 4 NOTEs -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -291855,22 +291018,23 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 1.7%. -80: The balanceable part of the MD step is 48%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.8%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 7.3%. +80: The balanceable part of the MD step is 47%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 3.4%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: 80: -80: NOTE: 49 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.050 0.025 199.2 +80: Time: 0.014 0.007 198.3 80: (ns/day) (hour/ns) -80: Performance: 58.658 0.409 -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Performance: 213.029 0.113 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: 80: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291883,6 +291047,9 @@ 80: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 80: setting nstcomm equal to nstcalcenergy for less overhead 80: +80: Generated 1 of the 1 non-bonded parameter combinations +80: +80: Excluding 1 bonded neighbours molecule type 'Argon' 80: Number of degrees of freedom in T-Coupling group System is 33.00 80: 80: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291890,19 +291057,6 @@ 80: determining the Verlet buffer size 80: 80: -80: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -80: COM removal frequency is set to (1). -80: Other settings require a global communication frequency of 100. -80: Note that this will require additional global communication steps, -80: which will reduce performance when using multiple ranks. -80: Consider setting nstcomm to a multiple of 100. -80: -80: -80: There were 4 NOTEs -80: Generated 1 of the 1 non-bonded parameter combinations -80: -80: Excluding 1 bonded neighbours molecule type 'Argon' -80: 80: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 80: 80: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291912,7 +291066,17 @@ 80: Note that mdrun will redetermine rlist based on the actual pair-list setup 80: 80: This run will generate roughly 0 Mb of data -80: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +80: +80: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +80: COM removal frequency is set to (1). +80: Other settings require a global communication frequency of 100. +80: Note that this will require additional global communication steps, +80: which will reduce performance when using multiple ranks. +80: Consider setting nstcomm to a multiple of 100. +80: +80: +80: There were 4 NOTEs +80: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 80: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 80: Can not increase nstlist because an NVE ensemble is used 80: Using 2 MPI processes @@ -291930,30 +291094,36 @@ 80: 80: 80: Dynamic load balancing report: -80: DLB was off during the run due to low measured imbalance. -80: Average load imbalance: 10.7%. -80: The balanceable part of the MD step is 6%, load imbalance is computed from this. -80: Part of the total run time spent waiting due to load imbalance: 0.6%. +80: DLB was turned on during the run due to measured imbalance. +80: Average load imbalance: 13.2%. +80: The balanceable part of the MD step is 44%, load imbalance is computed from this. +80: Part of the total run time spent waiting due to load imbalance: 5.8%. +80: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % 80: -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +80: NOTE: 5.8 % of the available CPU time was lost due to load imbalance +80: in the domain decomposition. +80: You can consider manually changing the decomposition (option -dd); +80: e.g. by using fewer domains along the box dimension in which there is +80: considerable inhomogeneity in the simulated system. 80: -80: NOTE: 53 % of the run time was spent communicating energies, +80: NOTE: 46 % of the run time was spent communicating energies, 80: you might want to increase some nst* mdp options 80: 80: Core t (s) Wall t (s) (%) -80: Time: 0.118 0.077 153.4 +80: Time: 0.014 0.007 198.5 80: (ns/day) (hour/ns) -80: Performance: 19.169 1.252 +80: Performance: 209.994 0.114 +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 80: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/BasicPropagators_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -80: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (2471 ms) -80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (2472 ms total) +80: [ OK ] BasicPropagators/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (78 ms) +80: [----------] 1 test from BasicPropagators/PeriodicActionsTest (78 ms total) 80: 80: [----------] Global test environment tear-down -80: [==========] 1 test from 1 test suite ran. (2766 ms total) +80: [==========] 1 test from 1 test suite ran. (148 ms total) 80: [ PASSED ] 1 test. -80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............ Passed 4.21 sec +80/91 Test #80: MdrunCoordinationBasicTests2Ranks ............ Passed 0.54 sec test 81 Start 81: MdrunCoordinationCouplingTests1Rank @@ -291974,6 +291144,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -291981,11 +291154,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -291995,7 +291163,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292009,9 +291179,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.055 0.055 99.8 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 26.898 0.892 +81: Performance: 158.301 0.152 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292022,6 +291192,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -292029,12 +291202,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292044,6 +291211,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292057,9 +291227,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.7 +81: Time: 0.005 0.005 99.2 81: (ns/day) (hour/ns) -81: Performance: 61.201 0.392 +81: Performance: 300.796 0.080 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292072,6 +291242,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -292088,11 +291261,6 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -292103,6 +291271,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -292115,9 +291285,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.5 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 90.202 0.266 +81: Performance: 236.038 0.102 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292131,8 +291301,21 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 81: NVE simulation: will use the initial temperature of 68.810 K for 81: determining the Verlet buffer size @@ -292147,20 +291330,7 @@ 81: 81: 81: There were 4 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292174,9 +291344,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.5 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 81.402 0.295 +81: Performance: 208.883 0.115 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -292190,6 +291360,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -292206,19 +291379,6 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Can not increase nstlist because an NVE ensemble is used -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: starting mdrun 'Argon' -81: 16 steps, 0.0 ps. -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -292229,13 +291389,23 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Can not increase nstlist because an NVE ensemble is used +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. +81: starting mdrun 'Argon' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.017 0.017 99.5 +81: Time: 0.008 0.008 99.4 81: (ns/day) (hour/ns) -81: Performance: 87.364 0.275 +81: Performance: 192.386 0.125 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 81: @@ -292249,6 +291419,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -292256,19 +291429,6 @@ 81: determining the Verlet buffer size 81: 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 100. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 100. -81: -81: -81: There were 4 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292278,7 +291438,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 100. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 100. +81: +81: +81: There were 4 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292292,12 +291462,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.0 +81: Time: 0.008 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 106.585 0.225 +81: Performance: 174.679 0.137 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (257 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (76 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -292315,6 +291485,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -292322,10 +291495,20 @@ 81: determining the Verlet buffer size 81: 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292335,26 +291518,13 @@ 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 54.280 0.442 +81: Performance: 208.396 0.115 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292371,6 +291541,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -292378,16 +291551,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Can not increase nstlist because an NVE ensemble is used -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292396,7 +291559,14 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: @@ -292408,9 +291578,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.7 +81: Time: 0.005 0.005 99.1 81: (ns/day) (hour/ns) -81: Performance: 40.683 0.590 +81: Performance: 290.348 0.083 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292429,6 +291599,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -292439,9 +291612,6 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -292452,7 +291622,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292466,9 +291636,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.8 +81: Time: 0.005 0.005 99.1 81: (ns/day) (hour/ns) -81: Performance: 40.715 0.589 +81: Performance: 289.162 0.083 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292488,6 +291658,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -292498,11 +291671,6 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -292513,6 +291681,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -292525,9 +291695,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.7 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 37.370 0.642 +81: Performance: 228.348 0.105 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -292557,6 +291727,10 @@ 81: determining the Verlet buffer size 81: 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292566,11 +291740,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292584,9 +291754,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.049 0.049 99.8 +81: Time: 0.008 0.008 99.4 81: (ns/day) (hour/ns) -81: Performance: 29.754 0.807 +81: Performance: 192.260 0.125 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 81: @@ -292616,10 +291786,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292629,7 +291795,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292643,12 +291813,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.8 +81: Time: 0.008 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 37.702 0.637 +81: Performance: 172.958 0.139 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (375 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (70 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -292660,6 +291830,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -292668,9 +291841,6 @@ 81: 81: 81: There were 3 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -292681,7 +291851,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292695,9 +291865,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.030 0.030 99.7 +81: Time: 0.008 0.008 99.4 81: (ns/day) (hour/ns) -81: Performance: 49.145 0.488 +81: Performance: 181.621 0.132 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -292708,14 +291878,6 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' @@ -292729,7 +291891,15 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292743,9 +291913,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.022 0.022 99.6 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 65.299 0.368 +81: Performance: 207.735 0.116 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -292769,8 +291939,6 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -292781,6 +291949,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -292793,9 +291963,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.6 +81: Time: 0.005 0.005 99.0 81: (ns/day) (hour/ns) -81: Performance: 71.925 0.334 +81: Performance: 319.301 0.075 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -292819,8 +291989,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292830,7 +291998,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292844,9 +292014,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.048 99.8 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 30.352 0.791 +81: Performance: 241.829 0.099 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -292870,16 +292040,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Can not increase nstlist because an NVE ensemble is used -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292889,15 +292049,25 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Can not increase nstlist because an NVE ensemble is used +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.037 0.037 99.8 +81: Time: 0.006 0.006 99.2 81: (ns/day) (hour/ns) -81: Performance: 39.768 0.603 +81: Performance: 243.559 0.099 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 81: @@ -292911,6 +292081,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -292918,11 +292091,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292932,7 +292100,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292946,12 +292116,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.8 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 46.096 0.521 +81: Performance: 254.717 0.094 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (295 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (71 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -292963,6 +292133,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -292970,12 +292143,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -292984,7 +292151,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -292998,9 +292168,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.028 0.028 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 51.890 0.463 +81: Performance: 199.018 0.121 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293011,6 +292181,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -293019,19 +292192,6 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Can not increase nstlist because an NVE ensemble is used -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: starting mdrun 'Argon' -81: 16 steps, 0.0 ps. -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -293042,13 +292202,23 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Can not increase nstlist because an NVE ensemble is used +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. +81: starting mdrun 'Argon' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.026 99.7 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 55.870 0.430 +81: Performance: 323.272 0.074 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293082,7 +292252,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -293096,9 +292266,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.4 +81: Time: 0.005 0.005 99.2 81: (ns/day) (hour/ns) -81: Performance: 80.679 0.297 +81: Performance: 273.658 0.088 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293112,15 +292282,28 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +81: ng_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 81: NVE simulation: will use the initial temperature of 68.810 K for 81: determining the Verlet buffer size 81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupli +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -293130,26 +292313,13 @@ 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.034 0.034 99.6 +81: Time: 0.006 0.006 99.2 81: (ns/day) (hour/ns) -81: Performance: 43.000 0.558 +81: Performance: 231.619 0.104 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -293163,6 +292333,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -293171,9 +292344,6 @@ 81: 81: 81: There were 3 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -293184,7 +292354,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -293198,9 +292368,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.019 99.4 +81: Time: 0.008 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 79.047 0.304 +81: Performance: 193.559 0.124 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 81: @@ -293217,6 +292387,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -293227,15 +292403,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -293249,12 +292419,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.6 +81: Time: 0.007 0.007 99.3 81: (ns/day) (hour/ns) -81: Performance: 57.992 0.414 +81: Performance: 218.888 0.110 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (225 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (71 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -293282,7 +292452,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293297,9 +292467,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.035 0.035 99.6 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 41.399 0.580 +81: Performance: 202.618 0.118 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293310,12 +292480,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293325,8 +292493,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 2 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293341,9 +292511,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.050 0.050 99.8 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 29.352 0.818 +81: Performance: 315.523 0.076 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293356,20 +292526,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293380,7 +292540,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293395,9 +292565,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.042 0.043 99.8 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 34.488 0.696 +81: Performance: 250.941 0.096 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293411,10 +292581,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293435,7 +292605,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293450,9 +292620,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.6 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 45.900 0.523 +81: Performance: 174.126 0.138 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -293466,20 +292636,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293490,7 +292650,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293505,9 +292675,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.035 0.035 99.3 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 41.807 0.574 +81: Performance: 241.497 0.099 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 81: @@ -293521,22 +292691,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293547,6 +292705,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -293560,16 +292730,13 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.048 99.8 +81: Time: 0.005 0.005 99.5 81: (ns/day) (hour/ns) -81: Performance: 30.678 0.782 +81: Performance: 272.569 0.088 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (437 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (67 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293586,11 +292753,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs +81: Generated 1 of the 1 non-bonded parameter combinations 81: -81: There was 1 WARNING +81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293601,7 +292767,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293616,9 +292786,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.8 +81: Time: 0.008 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 36.398 0.659 +81: Performance: 179.478 0.134 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293635,10 +292805,14 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293649,11 +292823,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293668,9 +292838,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.6 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 50.748 0.473 +81: Performance: 305.995 0.078 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293689,16 +292859,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293708,7 +292872,13 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -293722,9 +292892,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.044 0.044 99.8 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 33.296 0.721 +81: Performance: 262.858 0.091 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -293744,16 +292914,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293764,6 +292928,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -293777,9 +292947,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.052 0.052 99.8 +81: Time: 0.008 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 28.216 0.851 +81: Performance: 180.933 0.133 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -293799,14 +292969,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293817,7 +292983,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293832,9 +293002,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.038 0.038 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 38.482 0.624 +81: Performance: 205.353 0.117 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 81: @@ -293854,14 +293024,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293871,8 +293037,12 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293887,12 +293057,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.033 99.5 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 45.067 0.533 +81: Performance: 257.432 0.093 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (485 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (67 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -293904,23 +293074,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: starting mdrun 'Argon' -81: 16 steps, 0.0 ps. 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293932,12 +293089,25 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. +81: starting mdrun 'Argon' +81: 16 steps, 0.0 ps. +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.7 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 46.028 0.521 +81: Performance: 239.712 0.100 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -293948,12 +293118,12 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -293964,7 +293134,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -293979,9 +293149,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.035 0.035 99.7 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 41.690 0.576 +81: Performance: 256.168 0.094 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -293999,10 +293169,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294012,6 +293178,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -294025,9 +293195,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.6 +81: Time: 0.004 0.004 99.0 81: (ns/day) (hour/ns) -81: Performance: 62.885 0.382 +81: Performance: 336.608 0.071 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294044,6 +293214,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294054,10 +293225,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294072,9 +293242,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.039 0.039 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 37.211 0.645 +81: Performance: 204.325 0.117 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -294091,6 +293261,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294101,10 +293272,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294119,9 +293289,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.7 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 45.528 0.527 +81: Performance: 155.909 0.154 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 81: @@ -294135,12 +293305,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294151,7 +293319,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294166,12 +293336,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.7 +81: Time: 0.006 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 43.909 0.547 +81: Performance: 225.812 0.106 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (326 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (66 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -294188,15 +293358,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294207,6 +293368,15 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. @@ -294214,9 +293384,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.7 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 36.863 0.651 +81: Performance: 236.255 0.102 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294243,7 +293413,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294258,9 +293428,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.037 0.037 99.7 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 39.596 0.606 +81: Performance: 317.999 0.075 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294273,12 +293443,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294289,7 +293457,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294304,9 +293474,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.7 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 44.873 0.535 +81: Performance: 157.198 0.153 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294320,12 +293490,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294336,7 +293504,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294351,9 +293521,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.6 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 60.880 0.394 +81: Performance: 239.246 0.100 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -294372,17 +293542,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294392,15 +293551,26 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.5 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 59.075 0.406 +81: Performance: 283.207 0.085 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 81: @@ -294419,6 +293589,8 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 2 NOTEs +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294428,9 +293600,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294445,12 +293615,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.6 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 50.268 0.477 +81: Performance: 240.921 0.100 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (461 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (80 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -294467,12 +293637,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294482,8 +293650,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294498,9 +293668,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.068 0.068 99.8 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 21.633 1.109 +81: Performance: 217.835 0.110 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294519,18 +293689,9 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: @@ -294538,7 +293699,16 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: 81: 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' @@ -294547,9 +293717,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.072 0.072 99.9 +81: Time: 0.004 0.004 99.0 81: (ns/day) (hour/ns) -81: Performance: 20.271 1.184 +81: Performance: 329.832 0.073 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294567,24 +293737,12 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: @@ -294593,6 +293751,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 4 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -294606,9 +293776,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.6 +81: Time: 0.004 0.004 99.1 81: (ns/day) (hour/ns) -81: Performance: 60.983 0.394 +81: Performance: 347.467 0.069 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294627,21 +293797,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294652,6 +293811,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 4 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294666,9 +293836,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.028 99.7 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 53.291 0.450 +81: Performance: 247.284 0.097 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -294688,21 +293858,9 @@ 81: 1 81: 81: Generated 1 of the 1 non-bonded parameter combinations -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294713,6 +293871,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 4 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -294726,9 +293896,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.6 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 45.389 0.529 +81: Performance: 149.948 0.160 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 81: @@ -294747,22 +293917,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294773,6 +293931,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 4 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -294786,12 +293956,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.7 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 44.384 0.541 +81: Performance: 234.457 0.102 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (451 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (66 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -294817,8 +293987,8 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294832,7 +294002,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294847,9 +294017,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.048 99.7 +81: Time: 0.005 0.005 99.1 81: (ns/day) (hour/ns) -81: Performance: 30.300 0.792 +81: Performance: 269.316 0.089 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -294876,6 +294046,10 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -294885,11 +294059,7 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -294904,9 +294074,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.034 0.035 99.4 +81: Time: 0.004 0.004 99.0 81: (ns/day) (hour/ns) -81: Performance: 42.338 0.567 +81: Performance: 338.290 0.071 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -294930,16 +294100,14 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -294950,6 +294118,8 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -294963,9 +294133,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.8 +81: Time: 0.005 0.005 99.0 81: (ns/day) (hour/ns) -81: Performance: 40.512 0.592 +81: Performance: 321.283 0.075 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -294990,16 +294160,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295010,6 +294174,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295023,9 +294193,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.7 +81: Time: 0.007 0.007 99.3 81: (ns/day) (hour/ns) -81: Performance: 40.520 0.592 +81: Performance: 212.156 0.113 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -295050,19 +294220,14 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295073,6 +294238,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process 81: Using 1 OpenMP thread 81: 81: @@ -295083,9 +294253,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.5 +81: Time: 0.007 0.007 99.4 81: (ns/day) (hour/ns) -81: Performance: 40.861 0.587 +81: Performance: 197.956 0.121 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 81: @@ -295110,10 +294280,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295128,7 +294298,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295143,12 +294313,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.6 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 50.739 0.473 +81: Performance: 215.466 0.111 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (507 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (67 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -295165,12 +294335,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295181,7 +294349,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295196,9 +294366,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.042 0.042 99.7 +81: Time: 0.013 0.014 99.8 81: (ns/day) (hour/ns) -81: Performance: 35.088 0.684 +81: Performance: 108.773 0.221 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295214,12 +294384,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295229,8 +294397,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295245,9 +294415,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.7 +81: Time: 0.006 0.007 99.5 81: (ns/day) (hour/ns) -81: Performance: 40.432 0.594 +81: Performance: 225.160 0.107 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295265,12 +294435,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295281,7 +294449,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295296,9 +294466,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.047 0.047 99.8 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 31.001 0.774 +81: Performance: 253.491 0.095 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295317,12 +294487,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295332,8 +294500,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295348,9 +294518,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.075 0.075 99.9 +81: Time: 0.005 0.006 99.2 81: (ns/day) (hour/ns) -81: Performance: 19.605 1.224 +81: Performance: 264.995 0.091 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -295372,6 +294542,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295382,10 +294553,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295400,9 +294570,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.063 0.063 99.8 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 23.300 1.030 +81: Performance: 276.943 0.087 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 81: @@ -295437,7 +294607,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295451,16 +294621,13 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 30 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.054 0.054 99.8 +81: Time: 0.008 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 27.067 0.887 +81: Performance: 181.141 0.132 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (598 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (74 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -295477,13 +294644,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295493,7 +294657,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295508,9 +294675,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.043 99.7 +81: Time: 0.006 0.006 99.1 81: (ns/day) (hour/ns) -81: Performance: 33.863 0.709 +81: Performance: 232.888 0.103 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295531,10 +294698,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295544,6 +294707,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295557,9 +294724,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.021 0.021 99.2 +81: Time: 0.004 0.004 99.3 81: (ns/day) (hour/ns) -81: Performance: 70.402 0.341 +81: Performance: 343.304 0.070 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295577,14 +294744,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295595,6 +294758,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295608,9 +294775,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.028 0.028 99.5 +81: Time: 0.004 0.004 99.3 81: (ns/day) (hour/ns) -81: Performance: 53.049 0.452 +81: Performance: 341.421 0.070 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295632,6 +294799,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295642,10 +294810,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295660,9 +294827,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.044 0.044 99.8 +81: Time: 0.010 0.010 99.5 81: (ns/day) (hour/ns) -81: Performance: 33.670 0.713 +81: Performance: 142.554 0.168 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -295681,14 +294848,10 @@ 81: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 81: 1 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295699,6 +294862,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295712,9 +294879,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.048 99.8 +81: Time: 0.005 0.005 99.4 81: (ns/day) (hour/ns) -81: Performance: 30.693 0.782 +81: Performance: 277.667 0.086 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 81: @@ -295738,10 +294905,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295751,6 +294914,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295764,12 +294931,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.044 0.045 99.8 +81: Time: 0.006 0.006 99.1 81: (ns/day) (hour/ns) -81: Performance: 32.961 0.728 +81: Performance: 242.362 0.099 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (496 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (63 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -295781,14 +294948,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295799,6 +294962,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295812,9 +294979,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.8 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 41.078 0.584 +81: Performance: 214.625 0.112 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -295830,10 +294997,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -295843,6 +295006,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295856,9 +295023,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.7 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 60.962 0.394 +81: Performance: 243.473 0.099 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -295871,22 +295038,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 4. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 4. -81: -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -295897,6 +295052,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 4. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 4. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -295910,9 +295077,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.7 +81: Time: 0.008 0.008 99.5 81: (ns/day) (hour/ns) -81: Performance: 60.906 0.394 +81: Performance: 189.884 0.126 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -295926,8 +295093,21 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -295937,7 +295117,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -295948,26 +295128,13 @@ 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.031 0.031 99.6 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 47.148 0.509 +81: Performance: 254.665 0.094 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -295986,6 +295153,16 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -295995,18 +295172,8 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -296020,9 +295187,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.4 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 44.257 0.542 +81: Performance: 233.621 0.103 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 81: @@ -296041,6 +295208,16 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -296050,7 +295227,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296059,28 +295236,18 @@ 81: 81: 81: NOTE: Thread affinity was not set. -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.2 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 74.004 0.324 +81: Performance: 213.310 0.113 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (342 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (72 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -296098,23 +295265,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296124,16 +295278,29 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.6 +81: Time: 0.007 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 58.137 0.413 +81: Performance: 195.736 0.123 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296153,6 +295320,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296163,12 +295331,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296183,9 +295350,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.014 0.014 99.4 +81: Time: 0.005 0.005 99.5 81: (ns/day) (hour/ns) -81: Performance: 105.223 0.228 +81: Performance: 268.190 0.089 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296204,14 +295371,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296222,7 +295385,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296236,13 +295403,10 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 18 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.024 0.024 99.6 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 61.830 0.388 +81: Performance: 264.052 0.091 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296262,14 +295426,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296280,7 +295440,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296295,9 +295459,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.075 0.076 99.9 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 19.435 1.235 +81: Performance: 230.604 0.104 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: @@ -296317,10 +295481,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296335,7 +295499,7 @@ 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296350,9 +295514,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.026 0.029 88.2 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 50.647 0.474 +81: Performance: 182.196 0.132 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 81: @@ -296375,6 +295539,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296385,12 +295550,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296405,12 +295569,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.020 0.020 99.6 +81: Time: 0.006 0.006 99.5 81: (ns/day) (hour/ns) -81: Performance: 73.823 0.325 +81: Performance: 252.929 0.095 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (362 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (69 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -296425,6 +295589,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296435,10 +295600,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296453,9 +295617,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.015 0.015 99.3 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 98.166 0.244 +81: Performance: 176.810 0.136 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296466,23 +295630,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: starting mdrun 'Argon' -81: 16 steps, 0.0 ps. 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296494,12 +295645,25 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. +81: starting mdrun 'Argon' +81: 16 steps, 0.0 ps. +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.008 0.008 99.0 +81: Time: 0.005 0.005 99.5 81: (ns/day) (hour/ns) -81: Performance: 173.401 0.138 +81: Performance: 276.148 0.087 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296512,14 +295676,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296530,6 +295690,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -296543,9 +295707,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.018 0.018 99.6 +81: Time: 0.005 0.005 99.3 81: (ns/day) (hour/ns) -81: Performance: 82.502 0.291 +81: Performance: 285.702 0.084 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296562,6 +295726,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296572,10 +295737,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296590,9 +295754,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.023 0.023 99.3 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 62.945 0.381 +81: Performance: 230.208 0.104 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: @@ -296606,23 +295770,12 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: starting mdrun 'Argon' -81: 16 steps, 0.0 ps. 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296633,13 +295786,24 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. +81: starting mdrun 'Argon' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 40.518 0.592 +81: Performance: 185.588 0.129 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 81: @@ -296653,23 +295817,12 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: starting mdrun 'Argon' -81: 16 steps, 0.0 ps. 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: There were 2 NOTEs 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296680,16 +295833,27 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. +81: starting mdrun 'Argon' +81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.037 0.037 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 39.355 0.610 +81: Performance: 220.762 0.109 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (244 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (69 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -296701,23 +295865,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 -81: -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: starting mdrun 'Argon' -81: 16 steps, 0.0 ps. 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296729,12 +295880,25 @@ 81: 81: This run will generate roughly 0 Mb of data 81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 +81: +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. +81: starting mdrun 'Argon' +81: 16 steps, 0.0 ps. +81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.048 99.8 +81: Time: 0.006 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 30.686 0.782 +81: Performance: 225.803 0.106 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -296745,12 +295909,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296761,7 +295923,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296776,9 +295940,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.016 0.016 99.4 +81: Time: 0.006 0.006 99.4 81: (ns/day) (hour/ns) -81: Performance: 92.150 0.260 +81: Performance: 227.102 0.106 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -296791,12 +295955,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296806,8 +295968,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 2 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296822,9 +295986,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.027 0.027 99.7 +81: Time: 0.004 0.004 99.4 81: (ns/day) (hour/ns) -81: Performance: 53.760 0.446 +81: Performance: 336.865 0.071 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -296841,6 +296005,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296851,10 +296016,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296869,9 +296033,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.038 0.038 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 38.500 0.623 +81: Performance: 202.958 0.118 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: @@ -296885,12 +296049,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296901,7 +296063,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296916,9 +296080,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.052 0.052 99.8 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 28.304 0.848 +81: Performance: 197.740 0.121 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 81: @@ -296932,12 +296096,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -296948,7 +296110,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -296963,12 +296127,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.067 0.067 99.9 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 21.800 1.101 +81: Performance: 232.871 0.103 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (409 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (64 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296980,6 +296144,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -296987,11 +296154,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297001,7 +296163,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -297015,9 +296179,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.053 0.053 99.8 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 27.547 0.871 +81: Performance: 189.399 0.127 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297031,6 +296195,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -297041,15 +296211,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -297063,9 +296227,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.036 0.036 99.8 +81: Time: 0.005 0.006 99.7 81: (ns/day) (hour/ns) -81: Performance: 40.293 0.596 +81: Performance: 266.819 0.090 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -297078,6 +296242,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -297085,6 +296252,16 @@ 81: determining the Verlet buffer size 81: 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 4. @@ -297094,21 +296271,8 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -297121,9 +296285,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.032 0.032 99.8 +81: Time: 0.006 0.006 99.7 81: (ns/day) (hour/ns) -81: Performance: 45.207 0.531 +81: Performance: 255.881 0.094 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -297137,6 +296301,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -297144,19 +296311,6 @@ 81: determining the Verlet buffer size 81: 81: -81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 100. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 100. -81: -81: -81: There were 4 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297166,7 +296320,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 100. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 100. +81: +81: +81: There were 4 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -297180,9 +296344,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.035 0.035 99.8 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 41.840 0.574 +81: Performance: 154.750 0.155 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: @@ -297199,6 +296363,12 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +81: NVE simulation: will use the initial temperature of 68.810 K for +81: determining the Verlet buffer size +81: 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -297209,12 +296379,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -81: NVE simulation: will use the initial temperature of 68.810 K for -81: determining the Verlet buffer size -81: 81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). @@ -297225,7 +296389,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -297239,9 +296403,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.060 0.060 99.9 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 24.384 0.984 +81: Performance: 162.356 0.148 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 81: @@ -297255,6 +296419,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -297262,6 +296429,16 @@ 81: determining the Verlet buffer size 81: 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 100. @@ -297271,25 +296448,12 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' @@ -297298,12 +296462,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.057 0.057 99.9 +81: Time: 0.007 0.007 99.8 81: (ns/day) (hour/ns) -81: Performance: 25.688 0.934 +81: Performance: 204.352 0.117 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (696 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (68 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -297321,6 +296485,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -297328,28 +296495,25 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Can not increase nstlist because an NVE ensemble is used -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: Can not increase nstlist because an NVE ensemble is used +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: 81: 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' @@ -297358,9 +296522,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.071 0.071 99.9 +81: Time: 0.007 0.007 99.8 81: (ns/day) (hour/ns) -81: Performance: 20.811 1.153 +81: Performance: 198.928 0.121 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297377,6 +296541,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -297384,13 +296551,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297399,8 +296559,12 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -297414,9 +296578,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.051 0.051 99.8 +81: Time: 0.006 0.006 99.7 81: (ns/day) (hour/ns) -81: Performance: 28.648 0.838 +81: Performance: 237.512 0.101 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -297445,10 +296609,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297458,7 +296618,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -297472,9 +296636,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.048 99.9 +81: Time: 0.006 0.006 99.7 81: (ns/day) (hour/ns) -81: Performance: 30.827 0.779 +81: Performance: 234.163 0.102 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -297494,15 +296658,15 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 81: NVE simulation: will use the initial temperature of 68.810 K for 81: determining the Verlet buffer size 81: -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: @@ -297517,7 +296681,7 @@ 81: There were 3 NOTEs 81: 81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -297531,9 +296695,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.070 0.070 99.9 +81: Time: 0.011 0.011 99.9 81: (ns/day) (hour/ns) -81: Performance: 20.907 1.148 +81: Performance: 133.242 0.180 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: @@ -297553,6 +296717,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -297560,15 +296727,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297578,6 +296736,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -297590,9 +296754,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.056 0.056 99.9 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 26.108 0.919 +81: Performance: 177.380 0.135 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 81: @@ -297612,6 +296776,9 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -297619,15 +296786,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297636,7 +296794,13 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: +81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -297649,12 +296813,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.066 0.066 99.7 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 22.099 1.086 +81: Performance: 165.929 0.145 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (692 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (73 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -297666,6 +296830,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -297673,11 +296840,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297687,7 +296849,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process @@ -297701,9 +296865,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.055 0.055 99.8 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 26.880 0.893 +81: Performance: 158.484 0.151 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -297724,14 +296888,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Can not increase nstlist because an NVE ensemble is used -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297740,7 +296896,15 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Can not increase nstlist because an NVE ensemble is used +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: 81: 81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' @@ -297749,9 +296913,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.8 +81: Time: 0.007 0.007 99.8 81: (ns/day) (hour/ns) -81: Performance: 35.791 0.671 +81: Performance: 205.785 0.117 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -297764,6 +296928,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -297771,19 +296938,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Can not increase nstlist because an NVE ensemble is used -81: Using 1 MPI process -81: Using 1 OpenMP thread -81: -81: -81: NOTE: Thread affinity was not set. -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297792,16 +296946,26 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +81: Can not increase nstlist because an NVE ensemble is used +81: Using 1 MPI process +81: Using 1 OpenMP thread +81: +81: +81: NOTE: Thread affinity was not set. 81: starting mdrun 'Argon' 81: 16 steps, 0.0 ps. 81: 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.037 0.037 99.7 +81: Time: 0.006 0.006 99.7 81: (ns/day) (hour/ns) -81: Performance: 39.217 0.612 +81: Performance: 248.883 0.096 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -297815,6 +296979,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -297822,13 +296989,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297838,6 +296998,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -297850,9 +297014,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.057 0.057 99.9 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 25.900 0.927 +81: Performance: 191.103 0.126 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: @@ -297866,6 +297030,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -297873,13 +297040,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297889,6 +297049,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -297901,9 +297065,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.057 0.057 99.9 +81: Time: 0.007 0.007 99.8 81: (ns/day) (hour/ns) -81: Performance: 25.803 0.930 +81: Performance: 196.185 0.122 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 81: @@ -297917,6 +297081,9 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -297924,13 +297091,6 @@ 81: determining the Verlet buffer size 81: 81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -297939,7 +297099,11 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 3 NOTEs +81: 81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Can not increase nstlist because an NVE ensemble is used 81: Using 1 MPI process 81: Using 1 OpenMP thread @@ -297952,12 +297116,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.080 0.081 99.9 +81: Time: 0.008 0.008 99.8 81: (ns/day) (hour/ns) -81: Performance: 18.241 1.316 +81: Performance: 177.549 0.135 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (639 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (70 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -297969,14 +297133,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -297987,6 +297147,10 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -298000,9 +297164,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.060 0.060 99.8 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 24.542 0.978 +81: Performance: 155.815 0.154 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298013,12 +297177,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298029,7 +297191,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298044,9 +297208,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.6 +81: Time: 0.006 0.006 99.6 81: (ns/day) (hour/ns) -81: Performance: 43.939 0.546 +81: Performance: 246.227 0.097 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -298059,20 +297223,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298083,7 +297237,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298098,9 +297262,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.048 99.8 +81: Time: 0.004 0.004 99.5 81: (ns/day) (hour/ns) -81: Performance: 30.695 0.782 +81: Performance: 346.140 0.069 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -298114,22 +297278,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298140,6 +297292,18 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -298152,12 +297316,10 @@ 81: 81: Writing final coordinates. 81: -81: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.7 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 36.341 0.660 +81: Performance: 184.548 0.130 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: @@ -298174,6 +297336,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298184,7 +297347,6 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). @@ -298195,7 +297357,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298210,9 +297372,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.059 0.059 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 24.880 0.965 +81: Performance: 172.900 0.139 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 81: @@ -298231,6 +297393,14 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -298241,16 +297411,8 @@ 81: 81: There were 3 NOTEs 81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298265,12 +297427,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.071 0.071 99.9 +81: Time: 0.007 0.007 99.7 81: (ns/day) (hour/ns) -81: Performance: 20.621 1.164 +81: Performance: 203.845 0.118 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (668 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (69 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -298288,14 +297450,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298305,8 +297463,12 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298321,9 +297483,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.056 0.057 99.7 +81: Time: 0.010 0.010 99.7 81: (ns/day) (hour/ns) -81: Performance: 25.992 0.923 +81: Performance: 148.098 0.162 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298340,14 +297502,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298358,7 +297516,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298373,9 +297535,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.064 0.064 99.8 +81: Time: 0.007 0.007 99.3 81: (ns/day) (hour/ns) -81: Performance: 22.817 1.052 +81: Performance: 214.311 0.112 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -298399,12 +297561,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298414,6 +297570,12 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -298427,9 +297589,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.056 0.056 99.7 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 26.234 0.915 +81: Performance: 216.389 0.111 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -298449,14 +297611,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298467,7 +297625,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298482,9 +297644,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.061 0.061 99.8 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 24.150 0.994 +81: Performance: 163.208 0.147 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: @@ -298504,14 +297666,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298522,7 +297680,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298536,13 +297698,10 @@ 81: 81: Writing final coordinates. 81: -81: NOTE: 26 % of the run time was spent in pair search, -81: you might want to increase nstlist (this has no effect on accuracy) -81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.063 0.063 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 23.284 1.031 +81: Performance: 186.154 0.129 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 81: @@ -298562,14 +297721,10 @@ 81: and should not be used for new production simulations (in our opinion). 81: We recommend using the C-rescale barostat instead. 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs -81: -81: There was 1 WARNING 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298580,7 +297735,11 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: +81: There was 1 WARNING +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298595,12 +297754,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.051 0.051 99.8 +81: Time: 0.011 0.011 99.8 81: (ns/day) (hour/ns) -81: Performance: 28.920 0.830 +81: Performance: 129.318 0.186 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (778 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (81 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -298612,12 +297771,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298628,7 +297785,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298643,9 +297802,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.5 +81: Time: 0.011 0.011 99.8 81: (ns/day) (hour/ns) -81: Performance: 35.620 0.674 +81: Performance: 132.586 0.181 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298656,12 +297815,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298672,7 +297829,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298687,9 +297846,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.029 0.029 99.5 +81: Time: 0.007 0.007 99.6 81: (ns/day) (hour/ns) -81: Performance: 50.862 0.472 +81: Performance: 199.256 0.120 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -298702,12 +297861,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298717,8 +297874,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: +81: There were 2 NOTEs +81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298733,9 +297892,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.043 0.043 99.7 +81: Time: 0.007 0.007 99.7 81: (ns/day) (hour/ns) -81: Performance: 34.331 0.699 +81: Performance: 203.676 0.118 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -298749,10 +297908,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298762,10 +297921,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298780,9 +297939,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.048 0.048 99.8 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 30.362 0.790 +81: Performance: 172.050 0.139 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: @@ -298796,12 +297955,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298812,7 +297969,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298827,9 +297986,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.8 +81: Time: 0.012 0.012 99.8 81: (ns/day) (hour/ns) -81: Performance: 35.775 0.671 +81: Performance: 119.359 0.201 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 81: @@ -298848,8 +298007,6 @@ 81: Excluding 1 bonded neighbours molecule type 'Argon' 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 2 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -298859,7 +298016,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298874,12 +298033,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.051 0.051 99.8 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 28.873 0.831 +81: Performance: 166.904 0.144 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (452 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (82 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -298891,12 +298050,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: There were 2 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -298907,7 +298064,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 2 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298922,9 +298081,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.058 0.058 99.7 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 25.410 0.945 +81: Performance: 159.887 0.150 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -298951,7 +298110,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -298966,9 +298125,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.040 99.7 +81: Time: 0.012 0.012 99.8 81: (ns/day) (hour/ns) -81: Performance: 36.739 0.653 +81: Performance: 125.550 0.191 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -298981,20 +298140,10 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -299005,7 +298154,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299020,9 +298179,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.047 0.047 99.8 +81: Time: 0.007 0.007 99.7 81: (ns/day) (hour/ns) -81: Performance: 30.961 0.775 +81: Performance: 197.366 0.122 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -299036,10 +298195,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -299060,7 +298219,7 @@ 81: 81: 81: There were 3 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299075,9 +298234,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.056 0.056 99.8 +81: Time: 0.009 0.009 99.8 81: (ns/day) (hour/ns) -81: Performance: 26.326 0.912 +81: Performance: 156.483 0.153 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: @@ -299091,20 +298250,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -299115,7 +298264,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299130,9 +298289,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.062 0.062 99.8 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 23.665 1.014 +81: Performance: 174.388 0.138 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 81: @@ -299146,20 +298305,10 @@ 81: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 81: setting nstcomm equal to nstcalcenergy for less overhead 81: -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: -81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -81: COM removal frequency is set to (5). -81: Other settings require a global communication frequency of 2. -81: Note that this will require additional global communication steps, -81: which will reduce performance when using multiple ranks. -81: Consider setting nstcomm to a multiple of 2. -81: -81: -81: There were 3 NOTEs 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -299170,7 +298319,17 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +81: COM removal frequency is set to (5). +81: Other settings require a global communication frequency of 2. +81: Note that this will require additional global communication steps, +81: which will reduce performance when using multiple ranks. +81: Consider setting nstcomm to a multiple of 2. +81: +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299185,12 +298344,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.078 0.078 99.9 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 18.732 1.281 +81: Performance: 185.125 0.130 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (681 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (80 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -299202,6 +298361,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (1) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and @@ -299210,11 +298372,6 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 3 NOTEs -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299224,7 +298381,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299239,9 +298398,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.060 0.061 99.7 +81: Time: 0.009 0.009 99.6 81: (ns/day) (hour/ns) -81: Performance: 24.246 0.990 +81: Performance: 170.229 0.141 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299263,8 +298422,6 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: -81: There were 3 NOTEs -81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -299274,7 +298431,9 @@ 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: There were 3 NOTEs +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299289,9 +298448,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.053 0.053 99.3 +81: Time: 0.008 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 27.722 0.866 +81: Performance: 180.155 0.133 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -299304,6 +298463,9 @@ 81: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: Setting nstcalcenergy (100) equal to nstenergy (4) 81: +81: Generated 1 of the 1 non-bonded parameter combinations +81: +81: Excluding 1 bonded neighbours molecule type 'Argon' 81: 81: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: for current Trotter decomposition methods with vv, nsttcouple and @@ -299312,6 +298474,16 @@ 81: 81: Number of degrees of freedom in T-Coupling group System is 33.00 81: +81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +81: +81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +81: +81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +81: +81: Note that mdrun will redetermine rlist based on the actual pair-list setup +81: +81: This run will generate roughly 0 Mb of data +81: 81: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 81: COM removal frequency is set to (5). 81: Other settings require a global communication frequency of 2. @@ -299321,21 +298493,8 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -81: Generated 1 of the 1 non-bonded parameter combinations -81: -81: Excluding 1 bonded neighbours molecule type 'Argon' -81: -81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -81: -81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -81: -81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -81: -81: Note that mdrun will redetermine rlist based on the actual pair-list setup -81: -81: This run will generate roughly 0 Mb of data 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: 81: Using 1 MPI process @@ -299349,9 +298508,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.079 0.079 99.7 +81: Time: 0.008 0.008 99.6 81: (ns/day) (hour/ns) -81: Performance: 18.652 1.287 +81: Performance: 176.592 0.136 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -299395,7 +298554,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299410,9 +298569,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.075 0.075 99.9 +81: Time: 0.009 0.009 99.7 81: (ns/day) (hour/ns) -81: Performance: 19.611 1.224 +81: Performance: 158.741 0.151 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: @@ -299456,7 +298615,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299471,9 +298630,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.040 0.041 99.7 +81: Time: 0.013 0.013 99.7 81: (ns/day) (hour/ns) -81: Performance: 36.225 0.663 +81: Performance: 114.639 0.209 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 81: @@ -299517,7 +298676,7 @@ 81: 81: 81: There were 4 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299532,12 +298691,12 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.041 0.041 99.6 +81: Time: 0.013 0.013 99.8 81: (ns/day) (hour/ns) -81: Performance: 35.493 0.676 +81: Performance: 109.496 0.219 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (706 ms) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (92 ms) 81: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -299565,7 +298724,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299580,9 +298739,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.047 0.047 99.7 +81: Time: 0.017 0.017 99.9 81: (ns/day) (hour/ns) -81: Performance: 30.964 0.775 +81: Performance: 84.878 0.283 81: 81: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 81: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299602,14 +298761,14 @@ 81: 81: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 81: +81: There were 2 NOTEs +81: 81: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: 81: This run will generate roughly 0 Mb of data -81: -81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299624,9 +298783,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.025 0.025 99.3 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 58.718 0.409 +81: Performance: 190.124 0.126 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -299655,7 +298814,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299670,9 +298829,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.033 0.033 99.6 +81: Time: 0.007 0.007 99.7 81: (ns/day) (hour/ns) -81: Performance: 44.044 0.545 +81: Performance: 222.428 0.108 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -299702,7 +298861,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299717,9 +298876,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.044 0.044 99.7 +81: Time: 0.008 0.008 99.7 81: (ns/day) (hour/ns) -81: Performance: 33.045 0.726 +81: Performance: 187.640 0.128 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: @@ -299749,7 +298908,7 @@ 81: This run will generate roughly 0 Mb of data 81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299764,9 +298923,9 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.042 0.042 99.7 +81: Time: 0.011 0.011 99.8 81: (ns/day) (hour/ns) -81: Performance: 35.059 0.685 +81: Performance: 138.273 0.174 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 81: @@ -299783,6 +298942,7 @@ 81: Generated 1 of the 1 non-bonded parameter combinations 81: 81: Excluding 1 bonded neighbours molecule type 'Argon' +81: Number of degrees of freedom in T-Coupling group System is 33.00 81: 81: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 81: @@ -299792,11 +298952,10 @@ 81: 81: Note that mdrun will redetermine rlist based on the actual pair-list setup 81: -81: This run will generate roughly 0 Mb of data -81: Number of degrees of freedom in T-Coupling group System is 33.00 -81: 81: There were 2 NOTEs -81: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +81: +81: This run will generate roughly 0 Mb of data +81: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 81: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 81: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 81: @@ -299811,18 +298970,18 @@ 81: Writing final coordinates. 81: 81: Core t (s) Wall t (s) (%) -81: Time: 0.827 0.827 100.0 +81: Time: 0.012 0.012 99.8 81: (ns/day) (hour/ns) -81: Performance: 1.775 13.521 +81: Performance: 124.173 0.193 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 81: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (1300 ms) -81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (12896 ms total) +81: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (92 ms) +81: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (1833 ms total) 81: 81: [----------] Global test environment tear-down -81: [==========] 25 tests from 1 test suite ran. (13147 ms total) +81: [==========] 25 tests from 1 test suite ran. (1868 ms total) 81: [ PASSED ] 25 tests. -81/91 Test #81: MdrunCoordinationCouplingTests1Rank .......... Passed 14.19 sec +81/91 Test #81: MdrunCoordinationCouplingTests1Rank .......... Passed 2.25 sec test 82 Start 82: MdrunCoordinationCouplingTests2Ranks @@ -299843,6 +299002,7 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -299851,7 +299011,6 @@ 82: 82: 82: There were 3 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: @@ -299864,7 +299023,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299882,29 +299041,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 33.8%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 17.5%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.4%. +82: The balanceable part of the MD step is 57%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: -82: NOTE: 17.5 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. -82: -82: NOTE: 11 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 46 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.268 0.650 195.1 +82: Time: 0.022 0.011 198.8 82: (ns/day) (hour/ns) -82: Performance: 2.260 10.619 +82: Performance: 135.245 0.177 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299915,6 +299064,7 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -299923,7 +299073,6 @@ 82: 82: 82: There were 3 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: @@ -299936,7 +299085,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -299954,28 +299103,23 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 40.0%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 19.0%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 57%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: -82: NOTE: 19.0 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +82: NOTE: 44 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.389 0.196 198.2 +82: Time: 0.011 0.006 197.8 82: (ns/day) (hour/ns) -82: Performance: 7.484 3.207 +82: Performance: 253.439 0.095 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -299986,6 +299130,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -299993,19 +299140,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 4. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 4. -82: -82: -82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300015,7 +299149,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 4. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 4. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300033,20 +299177,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 5.2%. -82: The balanceable part of the MD step is 40%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.0%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 3.3%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.6%. 82: 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.072 0.036 199.4 +82: Time: 0.014 0.007 198.2 82: (ns/day) (hour/ns) -82: Performance: 40.409 0.594 +82: Performance: 212.702 0.113 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -300062,6 +299205,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -300069,19 +299215,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 100. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 100. -82: -82: -82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300091,7 +299224,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 100. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 100. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300109,24 +299252,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 7.1%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.0%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -82: +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 40%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: -82: NOTE: 0 % of the run time was spent in domain decomposition, -82: 20 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.147 0.099 147.9 +82: Time: 0.011 0.006 197.1 82: (ns/day) (hour/ns) -82: Performance: 14.821 1.619 +82: Performance: 252.644 0.095 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -300142,6 +299280,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -300149,20 +299290,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 100. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 100. -82: -82: -82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300172,6 +299299,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 100. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 100. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300189,20 +299327,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 8.1%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.2%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 3.0%. +82: The balanceable part of the MD step is 36%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 54 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.388 0.195 199.3 +82: Time: 0.018 0.009 198.1 82: (ns/day) (hour/ns) -82: Performance: 7.541 3.182 +82: Performance: 158.515 0.151 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -300218,6 +299355,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: @@ -300225,19 +299365,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 100. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 100. -82: -82: -82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300247,7 +299374,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 100. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 100. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300265,29 +299402,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 10.8%. -82: The balanceable part of the MD step is 42%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 4.6%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -82: +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: -82: NOTE: 34 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.170 0.094 181.8 +82: Time: 0.015 0.007 198.0 82: (ns/day) (hour/ns) -82: Performance: 15.667 1.532 +82: Performance: 199.021 0.121 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (3043 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (88 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -300305,6 +299437,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -300312,13 +299447,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300328,7 +299456,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300347,22 +299479,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 59.4%. -82: The balanceable part of the MD step is 3%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.9%. -82: +82: Average load imbalance: 2.1%. +82: The balanceable part of the MD step is 58%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: -82: NOTE: 27 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.295 0.169 174.2 +82: Time: 0.018 0.009 198.1 82: (ns/day) (hour/ns) -82: Performance: 8.685 2.763 +82: Performance: 166.036 0.145 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300379,15 +299507,15 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -300402,7 +299530,7 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300420,25 +299548,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 8.0%. -82: The balanceable part of the MD step is 51%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 4.1%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 3.3%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.8%. 82: -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE: 62 % of the run time was spent communicating energies, +82: +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.111 0.075 147.5 +82: Time: 0.010 0.005 197.0 82: (ns/day) (hour/ns) -82: Performance: 19.469 1.233 +82: Performance: 276.031 0.087 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Last energy frame read 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300454,6 +299581,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -300461,13 +299591,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300477,7 +299600,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300495,24 +299622,23 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 9.0%. -82: The balanceable part of the MD step is 49%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 4.4%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.3%. +82: The balanceable part of the MD step is 48%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 63 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.107 0.054 198.8 +82: Time: 0.011 0.005 198.2 82: (ns/day) (hour/ns) -82: Performance: 27.241 0.881 +82: Performance: 272.641 0.088 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300530,6 +299656,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -300537,13 +299666,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300553,7 +299675,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300571,25 +299697,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 35.8%. -82: The balanceable part of the MD step is 59%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 21.2%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 43%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: -82: NOTE: 21.2 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.590 0.311 189.8 +82: Time: 0.013 0.006 197.9 82: (ns/day) (hour/ns) -82: Performance: 4.724 5.080 +82: Performance: 228.852 0.105 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -300611,6 +299731,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -300618,13 +299741,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300634,7 +299750,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300652,25 +299772,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 32.2%. -82: The balanceable part of the MD step is 36%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 11.6%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 45%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: -82: NOTE: 11.6 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: 82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.316 0.158 199.5 +82: Time: 0.014 0.007 198.2 82: (ns/day) (hour/ns) -82: Performance: 9.284 2.585 +82: Performance: 213.824 0.112 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -300692,6 +299806,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -300699,13 +299816,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300715,7 +299825,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300734,23 +299848,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.8%. -82: The balanceable part of the MD step is 36%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.7%. +82: Average load imbalance: 2.4%. +82: The balanceable part of the MD step is 41%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.0%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.067 0.034 198.8 +82: Time: 0.015 0.007 197.9 82: (ns/day) (hour/ns) -82: Performance: 43.822 0.548 +82: Performance: 196.319 0.122 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1449 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (76 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -300762,6 +299876,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -300769,11 +299886,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300783,7 +299895,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300801,20 +299915,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 5.8%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.7%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 50%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.095 0.048 199.3 +82: Time: 0.014 0.007 197.9 82: (ns/day) (hour/ns) -82: Performance: 30.662 0.783 +82: Performance: 210.759 0.114 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -300835,8 +299948,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -300846,7 +299957,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300864,25 +299977,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 5.2%. -82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.4%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 52%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 63 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.130 0.074 174.1 +82: Time: 0.013 0.006 196.7 82: (ns/day) (hour/ns) -82: Performance: 19.733 1.216 +82: Performance: 227.056 0.106 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +82: Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -300913,7 +300025,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300932,18 +300044,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 17.6%. -82: The balanceable part of the MD step is 8%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.5%. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 64 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.050 0.025 198.7 +82: Time: 0.013 0.007 197.4 82: (ns/day) (hour/ns) -82: Performance: 58.604 0.410 +82: Performance: 221.847 0.108 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -300980,7 +300092,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -300998,25 +300110,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 11.3%. -82: The balanceable part of the MD step is 45%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 5.0%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: -82: NOTE: 5.0 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.062 0.032 198.3 +82: Time: 0.013 0.007 198.1 82: (ns/day) (hour/ns) -82: Performance: 46.616 0.515 +82: Performance: 216.032 0.111 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -301050,10 +300156,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -301071,20 +300177,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 7.5%. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.1%. 82: The balanceable part of the MD step is 46%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.4%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.096 0.048 199.4 +82: Time: 0.015 0.008 198.1 82: (ns/day) (hour/ns) -82: Performance: 30.399 0.789 +82: Performance: 188.781 0.127 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -301110,8 +300215,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301121,7 +300224,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -301139,25 +300244,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 52.7%. -82: The balanceable part of the MD step is 6%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.3%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.2%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.097 0.049 198.4 +82: Time: 0.012 0.006 198.0 82: (ns/day) (hour/ns) -82: Performance: 30.060 0.798 +82: Performance: 241.895 0.099 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (627 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (76 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -301190,7 +300294,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -301209,18 +300313,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.5%. -82: The balanceable part of the MD step is 6%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.2%. +82: Average load imbalance: 0.5%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.3%. 82: 82: -82: NOTE: 34 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.108 0.054 199.5 +82: Time: 0.016 0.008 198.4 82: (ns/day) (hour/ns) -82: Performance: 27.064 0.887 +82: Performance: 178.775 0.134 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301241,8 +300345,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301252,7 +300354,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -301270,29 +300374,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 5.9%. -82: The balanceable part of the MD step is 41%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.4%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -82: +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.0%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: -82: NOTE: 42 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 28 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.078 0.039 198.5 +82: Time: 0.010 0.005 197.8 82: (ns/day) (hour/ns) -82: Performance: 37.478 0.640 +82: Performance: 286.054 0.084 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301312,8 +300411,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301322,8 +300419,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 3 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -301341,22 +300440,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 9.0%. -82: The balanceable part of the MD step is 39%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.5%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: +82: NOTE: 46 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.051 0.049 103.2 +82: Time: 0.008 0.004 197.6 82: (ns/day) (hour/ns) -82: Performance: 29.793 0.806 +82: Performance: 342.132 0.070 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301377,8 +300478,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301388,7 +300487,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -301407,18 +300508,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.7%. -82: The balanceable part of the MD step is 5%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 2.6%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.2%. 82: 82: -82: NOTE: 36 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.090 0.045 199.3 +82: Time: 0.020 0.010 195.4 82: (ns/day) (hour/ns) -82: Performance: 32.627 0.736 +82: Performance: 140.703 0.171 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -301455,7 +300556,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -301473,24 +300574,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 32.3%. -82: The balanceable part of the MD step is 53%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 17.0%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.5%. +82: The balanceable part of the MD step is 47%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: -82: NOTE: 17.0 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +82: NOTE: 48 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.638 0.819 200.0 +82: Time: 0.019 0.010 198.4 82: (ns/day) (hour/ns) -82: Performance: 1.793 13.382 +82: Performance: 154.426 0.155 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -301516,8 +300612,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301527,7 +300621,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -301545,26 +300641,23 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 8.6%. -82: The balanceable part of the MD step is 48%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 4.1%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.4%. +82: The balanceable part of the MD step is 46%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.174 0.087 199.7 +82: Time: 0.019 0.010 197.8 82: (ns/day) (hour/ns) -82: Performance: 16.817 1.427 +82: Performance: 150.984 0.159 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (2031 ms) -82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301575,12 +300668,14 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (84 ms) +82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301591,7 +300686,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301608,13 +300703,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 52 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.088 0.044 199.2 +82: Time: 0.022 0.011 198.1 82: (ns/day) (hour/ns) -82: Performance: 33.323 0.720 +82: Performance: 129.449 0.185 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -301625,12 +300720,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -301641,7 +300736,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301658,18 +300753,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.105 0.053 199.4 +82: Time: 0.016 0.008 198.2 82: (ns/day) (hour/ns) -82: Performance: 27.793 0.864 +82: Performance: 178.152 0.135 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301703,7 +300798,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301720,18 +300815,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.080 0.040 198.9 +82: Time: 0.011 0.006 197.8 82: (ns/day) (hour/ns) -82: Performance: 36.373 0.660 +82: Performance: 255.982 0.094 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -301747,16 +300842,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301766,7 +300851,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301783,13 +300878,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.148 0.074 199.5 +82: Time: 0.022 0.011 198.6 82: (ns/day) (hour/ns) -82: Performance: 19.781 1.213 +82: Performance: 132.619 0.181 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -301829,7 +300924,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301846,13 +300941,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 57 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.175 0.111 157.0 +82: Time: 0.025 0.013 198.5 82: (ns/day) (hour/ns) -82: Performance: 13.208 1.817 +82: Performance: 116.324 0.206 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -301873,16 +300968,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -301892,7 +300977,17 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -301909,22 +301004,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 16 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.209 0.113 185.1 +82: Time: 0.033 0.017 198.1 82: (ns/day) (hour/ns) -82: Performance: 13.027 1.842 +82: Performance: 87.132 0.275 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1071 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (106 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -301947,12 +301038,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -301962,6 +301047,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -301977,13 +301068,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 45 % of the run time was spent communicating energies, +82: NOTE: 43 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.195 0.098 199.2 +82: Time: 0.020 0.010 197.6 82: (ns/day) (hour/ns) -82: Performance: 15.008 1.599 +82: Performance: 143.582 0.167 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302008,8 +301099,6 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302020,6 +301109,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -302035,18 +301126,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 62 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.084 0.042 198.2 +82: Time: 0.016 0.008 198.0 82: (ns/day) (hour/ns) -82: Performance: 34.657 0.693 +82: Performance: 178.703 0.134 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriOpened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +82: odicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 7 time 0.007 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302080,7 +301171,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302097,13 +301188,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 60 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.056 0.042 133.4 +82: Time: 0.014 0.007 197.6 82: (ns/day) (hour/ns) -82: Performance: 35.065 0.684 +82: Performance: 209.316 0.115 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -302125,14 +301216,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302143,7 +301230,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302160,10 +301251,13 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 48 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.090 0.051 175.1 +82: Time: 0.022 0.011 198.2 82: (ns/day) (hour/ns) -82: Performance: 28.703 0.836 +82: Performance: 131.668 0.182 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -302193,8 +301287,6 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302205,6 +301297,8 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -302220,13 +301314,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 53 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.095 0.058 165.1 +82: Time: 0.015 0.008 198.3 82: (ns/day) (hour/ns) -82: Performance: 25.508 0.941 +82: Performance: 194.154 0.124 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -302251,6 +301345,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302260,13 +301355,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302283,18 +301377,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 42 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.090 0.045 198.8 +82: Time: 0.013 0.006 197.9 82: (ns/day) (hour/ns) -82: Performance: 32.534 0.738 +82: Performance: 226.884 0.106 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (849 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (98 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -302306,12 +301400,12 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: +82: There were 2 NOTEs 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302322,7 +301416,7 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302339,13 +301433,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 55 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.069 0.035 198.6 +82: Time: 0.016 0.008 197.7 82: (ns/day) (hour/ns) -82: Performance: 42.513 0.565 +82: Performance: 186.408 0.129 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302356,12 +301450,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302372,7 +301464,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302389,18 +301483,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 59 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.056 0.028 198.2 +82: Time: 0.011 0.006 198.0 82: (ns/day) (hour/ns) -82: Performance: 51.622 0.465 +82: Performance: 264.012 0.091 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302410,12 +301504,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302425,8 +301517,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302443,14 +301537,17 @@ 82: 82: Writing final coordinates. 82: +82: NOTE: 47 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options +82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.049 0.036 135.0 +82: Time: 0.012 0.006 196.6 82: (ns/day) (hour/ns) -82: Performance: 40.280 0.596 +82: Performance: 246.109 0.098 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +82: Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302465,6 +301562,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302474,11 +301572,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302495,13 +301592,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 55 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.278 0.159 175.0 +82: Time: 0.017 0.008 198.5 82: (ns/day) (hour/ns) -82: Performance: 9.236 2.598 +82: Performance: 176.519 0.136 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -302517,12 +301614,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302533,7 +301628,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302550,13 +301647,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 57 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.206 0.103 199.7 +82: Time: 0.011 0.006 198.0 82: (ns/day) (hour/ns) -82: Performance: 14.237 1.686 +82: Performance: 256.243 0.094 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -302575,6 +301672,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302585,10 +301683,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302605,22 +301702,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.112 0.056 199.4 +82: Time: 0.014 0.007 198.3 82: (ns/day) (hour/ns) -82: Performance: 26.269 0.914 +82: Performance: 210.148 0.114 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (816 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (77 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -302632,12 +301725,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302648,7 +301739,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302665,13 +301758,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 72 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.114 0.075 151.7 +82: Time: 0.017 0.008 198.5 82: (ns/day) (hour/ns) -82: Performance: 19.491 1.231 +82: Performance: 173.927 0.138 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302682,12 +301775,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302697,8 +301788,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302714,19 +301807,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE: 47 % of the run time was spent communicating energies, +82: +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.118 0.079 149.7 +82: Time: 0.011 0.006 197.1 82: (ns/day) (hour/ns) -82: Performance: 18.634 1.288 +82: Performance: 258.990 0.093 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302741,10 +301834,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -302754,6 +301843,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -302769,18 +301862,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 56 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.071 0.057 124.1 +82: Time: 0.012 0.006 198.2 82: (ns/day) (hour/ns) -82: Performance: 25.548 0.939 +82: Performance: 246.512 0.097 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -302791,12 +301884,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302807,7 +301898,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302824,13 +301917,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 52 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.079 0.040 198.6 +82: Time: 0.014 0.007 198.3 82: (ns/day) (hour/ns) -82: Performance: 36.915 0.650 +82: Performance: 214.703 0.112 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -302846,12 +301939,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302862,7 +301953,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302879,12 +301972,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +82: NOTE: 48 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.076 0.038 199.1 +82: Time: 0.021 0.010 198.9 82: (ns/day) (hour/ns) -82: Performance: 38.471 0.624 +82: Performance: 141.415 0.170 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -302900,12 +301994,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302916,7 +302008,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302933,17 +302027,19 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 60 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.119 0.083 143.6 +82: Time: 0.014 0.007 198.3 82: (ns/day) (hour/ns) -82: Performance: 17.765 1.351 +82: Performance: 214.509 0.112 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (81 ms) +82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -302959,14 +302055,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 3 NOTEs -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1293 ms) -82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -302977,7 +302069,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -302994,13 +302088,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 68 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.111 0.056 198.5 +82: Time: 0.013 0.007 198.4 82: (ns/day) (hour/ns) -82: Performance: 26.299 0.913 +82: Performance: 219.519 0.109 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303021,8 +302115,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -303031,8 +302123,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 3 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303048,19 +302142,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE: 76 % of the run time was spent communicating energies, +82: +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.073 0.072 101.5 +82: Time: 0.010 0.005 198.1 82: (ns/day) (hour/ns) -82: Performance: 20.398 1.177 +82: Performance: 280.729 0.085 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303075,20 +302169,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303099,7 +302183,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303116,18 +302210,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.052 0.026 199.1 +82: Time: 0.010 0.005 198.0 82: (ns/day) (hour/ns) -82: Performance: 56.222 0.427 +82: Performance: 291.460 0.082 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 3 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Last energy frame read 4 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303143,20 +302237,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303167,7 +302251,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303184,13 +302278,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.147 0.074 197.9 +82: Time: 0.016 0.008 198.7 82: (ns/day) (hour/ns) -82: Performance: 19.818 1.211 +82: Performance: 186.690 0.129 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -303211,20 +302305,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303235,7 +302319,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303252,13 +302346,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.229 0.128 178.5 +82: Time: 0.014 0.007 198.5 82: (ns/day) (hour/ns) -82: Performance: 11.436 2.099 +82: Performance: 204.732 0.117 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -303303,7 +302397,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303319,16 +302413,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +82: +82: NOTE: 48 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.057 0.045 125.9 +82: Time: 0.018 0.009 198.7 82: (ns/day) (hour/ns) -82: Performance: 32.533 0.738 +82: Performance: 163.752 0.147 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1080 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (71 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -303351,14 +302448,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303368,8 +302461,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303386,12 +302483,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +82: NOTE: 45 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.384 0.225 170.7 +82: Time: 0.013 0.006 197.4 82: (ns/day) (hour/ns) -82: Performance: 6.536 3.672 +82: Performance: 227.181 0.106 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303413,14 +302511,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303430,8 +302524,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303448,22 +302546,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 14 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 42 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.331 0.166 199.8 +82: Time: 0.010 0.005 197.6 82: (ns/day) (hour/ns) -82: Performance: 8.866 2.707 +82: Performance: 279.025 0.086 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 5 time 0.005 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303487,6 +302581,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303497,12 +302592,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303519,18 +302613,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.070 0.035 199.2 +82: Time: 0.013 0.006 196.7 82: (ns/day) (hour/ns) -82: Performance: 41.599 0.577 +82: Performance: 226.726 0.106 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Last energy frame read 4 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303552,15 +302646,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -303571,6 +302660,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303587,13 +302681,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 66 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.105 0.053 198.6 +82: Time: 0.016 0.008 198.1 82: (ns/day) (hour/ns) -82: Performance: 27.711 0.866 +82: Performance: 180.668 0.133 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -303638,7 +302732,7 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303655,13 +302749,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 56 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.068 0.034 198.5 +82: Time: 0.014 0.007 197.8 82: (ns/day) (hour/ns) -82: Performance: 42.941 0.559 +82: Performance: 213.000 0.113 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -303706,7 +302800,7 @@ 82: There were 3 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303723,18 +302817,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.064 0.032 197.4 +82: Time: 0.016 0.008 197.3 82: (ns/day) (hour/ns) -82: Performance: 45.250 0.530 +82: Performance: 177.887 0.135 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1122 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (76 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -303767,7 +302861,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303784,13 +302878,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.196 0.118 166.4 +82: Time: 0.017 0.009 198.0 82: (ns/day) (hour/ns) -82: Performance: 12.472 1.924 +82: Performance: 171.504 0.140 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -303822,7 +302916,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303838,19 +302932,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE: 53 % of the run time was spent communicating energies, +82: +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.111 0.079 140.1 +82: Time: 0.012 0.006 197.8 82: (ns/day) (hour/ns) -82: Performance: 18.519 1.296 +82: Performance: 235.240 0.102 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 8 time 0.008 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 10 time 0.010 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 13 time 0.013 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303881,7 +302975,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303898,18 +302992,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 52 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.188 0.109 172.1 +82: Time: 0.010 0.005 197.4 82: (ns/day) (hour/ns) -82: Performance: 13.424 1.788 +82: Performance: 278.709 0.086 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +82: Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -303941,7 +303035,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -303958,13 +303052,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 56 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.163 0.097 167.7 +82: Time: 0.018 0.009 198.3 82: (ns/day) (hour/ns) -82: Performance: 15.071 1.592 +82: Performance: 161.456 0.149 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -304001,7 +303095,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304018,13 +303112,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 53 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.061 0.031 196.5 +82: Time: 0.028 0.014 198.8 82: (ns/day) (hour/ns) -82: Performance: 47.546 0.505 +82: Performance: 105.581 0.227 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -304050,8 +303144,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304061,7 +303153,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304078,18 +303172,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.073 0.037 198.9 +82: Time: 0.016 0.008 198.5 82: (ns/day) (hour/ns) -82: Performance: 39.802 0.603 +82: Performance: 181.210 0.132 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1494 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (94 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -304111,8 +303205,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304122,7 +303214,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304139,13 +303233,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 64 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.151 0.094 161.8 +82: Time: 0.019 0.009 198.7 82: (ns/day) (hour/ns) -82: Performance: 15.694 1.529 +82: Performance: 156.555 0.153 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304177,7 +303271,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304198,14 +303292,14 @@ 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.059 0.030 198.7 +82: Time: 0.013 0.007 198.3 82: (ns/day) (hour/ns) -82: Performance: 49.457 0.485 +82: Performance: 224.581 0.107 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304220,12 +303314,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304236,7 +303328,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304253,17 +303347,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +82: NOTE: 47 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.145 0.073 199.3 +82: Time: 0.013 0.006 198.1 82: (ns/day) (hour/ns) -82: Performance: 20.185 1.189 +82: Performance: 228.955 0.105 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 3 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 4 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304279,10 +303374,23 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304294,31 +303402,18 @@ 82: and the -pin option is set to auto: will not pin threads to cpus. 82: This can lead to significant performance degradation. 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. 82: -82: NOTE: 66 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.077 0.040 193.7 +82: Time: 0.019 0.009 198.6 82: (ns/day) (hour/ns) -82: Performance: 36.980 0.649 +82: Performance: 157.419 0.152 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -304339,10 +303434,10 @@ 82: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 82: 1 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304355,7 +303450,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304372,17 +303467,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 31 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.109 0.055 199.5 +82: Time: 0.019 0.010 198.7 82: (ns/day) (hour/ns) -82: Performance: 26.856 0.894 +82: Performance: 153.571 0.156 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304402,6 +303497,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304412,10 +303508,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304432,18 +303527,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 62 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.107 0.054 198.3 +82: Time: 0.022 0.011 198.5 82: (ns/day) (hour/ns) -82: Performance: 27.111 0.885 +82: Performance: 133.402 0.180 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1007 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (89 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -304455,12 +303550,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304470,8 +303563,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304488,13 +303583,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 38 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.196 0.098 199.7 +82: Time: 0.016 0.008 198.5 82: (ns/day) (hour/ns) -82: Performance: 14.981 1.602 +82: Performance: 183.114 0.131 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304508,6 +303603,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304518,10 +303614,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304538,22 +303633,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 24 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 44 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.164 0.082 199.4 +82: Time: 0.012 0.006 198.4 82: (ns/day) (hour/ns) -82: Performance: 17.865 1.343 +82: Performance: 239.321 0.100 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304563,20 +303654,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 4. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 4. -82: -82: -82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304587,7 +303668,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 4. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 4. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304603,23 +303694,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -82: NOTE: 49 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 32 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.189 0.118 159.6 +82: Time: 0.016 0.008 198.5 82: (ns/day) (hour/ns) -82: Performance: 12.437 1.930 +82: Performance: 183.286 0.131 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +82: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304635,6 +303722,16 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K +82: +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data +82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -304644,18 +303741,8 @@ 82: 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -304671,13 +303758,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 47 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.102 0.051 199.5 +82: Time: 0.016 0.008 198.7 82: (ns/day) (hour/ns) -82: Performance: 28.730 0.835 +82: Performance: 182.045 0.132 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -304693,20 +303780,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 100. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 100. -82: -82: -82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304716,8 +303793,18 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 100. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 100. +82: +82: +82: There were 3 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304734,13 +303821,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 33 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.110 0.055 199.5 +82: Time: 0.020 0.010 198.9 82: (ns/day) (hour/ns) -82: Performance: 26.600 0.902 +82: Performance: 149.068 0.161 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -304761,16 +303848,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 100. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 100. -82: -82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -304780,7 +303857,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 100. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 100. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304797,18 +303884,18 @@ 82: 82: Writing final coordinates. 82: -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: NOTE: 61 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.100 0.072 139.2 +82: Time: 0.017 0.009 198.2 82: (ns/day) (hour/ns) -82: Performance: 20.421 1.175 +82: Performance: 170.665 0.141 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1213 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (86 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: @@ -304826,14 +303913,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304843,8 +303926,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304861,13 +303948,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.098 0.049 199.4 +82: Time: 0.014 0.007 197.6 82: (ns/day) (hour/ns) -82: Performance: 30.016 0.800 +82: Performance: 203.565 0.118 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -304884,14 +303971,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304902,7 +303985,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304918,19 +304005,19 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE: 100 % of the run time was spent communicating energies, +82: +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.095 0.069 137.0 +82: Time: 0.015 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 21.184 1.133 +82: Performance: 197.395 0.122 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 3 time 0.003 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -304946,14 +304033,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -304964,7 +304047,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -304981,17 +304068,17 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 58 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.104 0.074 140.9 +82: Time: 0.015 0.007 198.7 82: (ns/day) (hour/ns) -82: Performance: 19.874 1.208 +82: Performance: 197.750 0.121 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305009,14 +304096,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305026,8 +304109,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305044,12 +304131,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +82: NOTE: 49 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.071 0.059 119.8 +82: Time: 0.025 0.013 199.1 82: (ns/day) (hour/ns) -82: Performance: 24.745 0.970 +82: Performance: 115.450 0.208 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file @@ -305071,14 +304159,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305088,8 +304172,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305106,13 +304194,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.053 0.027 199.1 +82: Time: 0.023 0.012 199.2 82: (ns/day) (hour/ns) -82: Performance: 55.239 0.434 +82: Performance: 125.027 0.192 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: @@ -305132,14 +304222,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305150,9 +304236,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305169,18 +304257,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 60 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.116 0.059 198.8 +82: Time: 0.019 0.009 199.0 82: (ns/day) (hour/ns) -82: Performance: 25.105 0.956 +82: Performance: 155.480 0.154 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_13.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (1502 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/13 (92 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: @@ -305192,12 +304280,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305208,7 +304294,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305225,17 +304313,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 35 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 35 % of the run time was spent communicating energies, +82: NOTE: 43 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.155 0.103 150.6 +82: Time: 0.017 0.009 198.8 82: (ns/day) (hour/ns) -82: Performance: 14.253 1.684 +82: Performance: 170.810 0.141 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305251,8 +304335,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305262,7 +304344,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305279,18 +304363,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 70 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.107 0.054 198.9 +82: Time: 0.015 0.008 198.8 82: (ns/day) (hour/ns) -82: Performance: 27.190 0.883 +82: Performance: 189.338 0.127 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305300,12 +304384,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305315,8 +304397,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305333,18 +304417,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 61 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.090 0.046 196.6 +82: Time: 0.011 0.006 197.7 82: (ns/day) (hour/ns) -82: Performance: 32.013 0.750 +82: Performance: 255.796 0.094 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file +82: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305355,12 +304439,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305371,7 +304453,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305387,16 +304471,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: -82: NOTE: 75 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.119 0.085 139.5 +82: Time: 0.022 0.011 198.9 82: (ns/day) (hour/ns) -82: Performance: 17.240 1.392 +82: Performance: 134.325 0.179 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: @@ -305410,12 +304494,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305426,7 +304508,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305443,13 +304527,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 60 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.127 0.064 199.0 +82: Time: 0.015 0.008 198.5 82: (ns/day) (hour/ns) -82: Performance: 22.952 1.046 +82: Performance: 188.657 0.127 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file @@ -305468,6 +304552,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305477,11 +304562,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305498,18 +304582,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 64 % of the run time was spent communicating energies, +82: NOTE: 49 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.128 0.092 139.2 +82: Time: 0.025 0.013 199.2 82: (ns/day) (hour/ns) -82: Performance: 15.951 1.505 +82: Performance: 114.746 0.209 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_14.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (1384 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/14 (90 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: @@ -305521,12 +304605,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305536,8 +304618,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305554,13 +304638,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 38 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.147 0.074 199.0 +82: Time: 0.016 0.008 198.8 82: (ns/day) (hour/ns) -82: Performance: 19.945 1.203 +82: Performance: 178.291 0.135 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305576,10 +304660,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -305589,6 +304669,10 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: 82: Using 2 MPI processes @@ -305604,18 +304688,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 35 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.039 0.044 89.2 +82: Time: 0.014 0.007 198.6 82: (ns/day) (hour/ns) -82: Performance: 33.664 0.713 +82: Performance: 203.710 0.118 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +82: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Last energy frame read 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305625,12 +304709,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305641,7 +304723,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305657,18 +304741,18 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -82: NOTE: 49 % of the run time was spent communicating energies, +82: +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 1.500 0.784 191.4 +82: Time: 0.011 0.006 197.5 82: (ns/day) (hour/ns) -82: Performance: 1.874 12.808 +82: Performance: 260.485 0.092 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305680,12 +304764,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305696,7 +304778,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305713,13 +304797,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.085 0.043 199.1 +82: Time: 0.015 0.008 198.7 82: (ns/day) (hour/ns) -82: Performance: 34.225 0.701 +82: Performance: 189.391 0.127 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -305735,12 +304819,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305751,7 +304833,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305768,17 +304852,13 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 24 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 43 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.308 0.170 180.8 +82: Time: 0.012 0.006 198.3 82: (ns/day) (hour/ns) -82: Performance: 8.625 2.783 +82: Performance: 251.684 0.095 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file @@ -305794,12 +304874,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -305810,7 +304888,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -305827,18 +304907,18 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, +82: NOTE: 48 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.132 0.066 199.6 +82: Time: 0.012 0.006 198.2 82: (ns/day) (hour/ns) -82: Performance: 22.138 1.084 +82: Performance: 241.739 0.099 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_15.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (3458 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/15 (75 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -305850,15 +304930,15 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: NVE simulation: will use the initial temperature of 68.810 K for 82: determining the Verlet buffer size 82: -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: @@ -305871,7 +304951,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305890,18 +304970,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 15.4%. -82: The balanceable part of the MD step is 6%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.9%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 63%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 27 % of the run time was spent communicating energies, +82: NOTE: 43 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.097 0.049 198.8 +82: Time: 0.012 0.006 196.1 82: (ns/day) (hour/ns) -82: Performance: 30.170 0.795 +82: Performance: 230.445 0.104 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -305915,8 +304995,6 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -305924,6 +305002,8 @@ 82: determining the Verlet buffer size 82: 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm @@ -305933,7 +305013,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -305951,25 +305031,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 49.0%. -82: The balanceable part of the MD step is 8%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 3.7%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.8%. +82: The balanceable part of the MD step is 61%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: 82: -82: NOTE: 29 % of the run time was spent communicating energies, +82: NOTE: 43 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.092 0.046 197.8 +82: Time: 0.011 0.006 194.9 82: (ns/day) (hour/ns) -82: Performance: 31.610 0.759 +82: Performance: 266.976 0.090 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -305979,6 +305058,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -305986,19 +305068,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 4. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 4. -82: -82: -82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306008,7 +305077,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 4. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 4. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306026,30 +305105,24 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 96.3%. -82: The balanceable part of the MD step is 22%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 21.2%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -82: -82: NOTE: 21.2 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: 82: -82: NOTE: 36 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.580 0.313 185.1 +82: Time: 0.010 0.005 195.9 82: (ns/day) (hour/ns) -82: Performance: 4.687 5.121 +82: Performance: 302.687 0.079 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file +82: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306060,6 +305133,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -306067,6 +305143,9 @@ 82: determining the Verlet buffer size 82: 82: +82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K +82: +82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 100. @@ -306076,20 +305155,7 @@ 82: 82: 82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: -82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K -82: -82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm -82: -82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: -82: Note that mdrun will redetermine rlist based on the actual pair-list setup -82: -82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306102,28 +305168,31 @@ 82: Consider using -pin on (and -pinoffset in case you run multiple jobs). 82: starting mdrun 'Argon' 82: 16 steps, 0.0 ps. +82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm +82: +82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm +82: +82: Note that mdrun will redetermine rlist based on the actual pair-list setup +82: +82: This run will generate roughly 0 Mb of data 82: 82: Writing final coordinates. 82: 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.6%. -82: The balanceable part of the MD step is 1%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. -82: +82: Average load imbalance: 1.9%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: -82: NOTE: 21 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.383 0.209 183.5 +82: Time: 0.014 0.007 196.8 82: (ns/day) (hour/ns) -82: Performance: 7.043 3.408 +82: Performance: 200.488 0.120 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -306149,16 +305218,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 100. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 100. -82: -82: -82: There were 4 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306168,7 +305227,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 100. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 100. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306187,22 +305256,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.0%. -82: The balanceable part of the MD step is 1%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. -82: +82: Average load imbalance: 1.7%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: -82: NOTE: 15 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) 82: -82: NOTE: 48 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.264 0.153 172.2 +82: Time: 0.023 0.012 197.2 82: (ns/day) (hour/ns) -82: Performance: 9.582 2.505 +82: Performance: 125.355 0.191 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file @@ -306218,6 +305283,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: @@ -306225,19 +305293,6 @@ 82: determining the Verlet buffer size 82: 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 100. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 100. -82: -82: -82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306247,7 +305302,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 100. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 100. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306266,23 +305331,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 7.3%. -82: The balanceable part of the MD step is 3%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.2%. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 49%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 51 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.308 0.155 199.1 +82: Time: 0.015 0.008 196.5 82: (ns/day) (hour/ns) -82: Performance: 9.491 2.529 +82: Performance: 188.130 0.128 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_16.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (1864 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/16 (71 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -306300,6 +305365,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -306307,13 +305375,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306323,7 +305384,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306341,20 +305406,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 6.3%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 2.3%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 0.3%. +82: The balanceable part of the MD step is 60%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.2%. 82: 82: -82: NOTE: 76 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.266 0.150 176.6 +82: Time: 0.018 0.009 196.7 82: (ns/day) (hour/ns) -82: Performance: 9.770 2.457 +82: Performance: 162.834 0.147 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306371,6 +305435,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -306378,13 +305445,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306394,7 +305454,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306413,23 +305477,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.6%. -82: The balanceable part of the MD step is 2%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 0.6%. +82: The balanceable part of the MD step is 60%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 63 % of the run time was spent communicating energies, +82: NOTE: 44 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.140 0.071 198.4 +82: Time: 0.012 0.006 195.6 82: (ns/day) (hour/ns) -82: Performance: 20.799 1.154 +82: Performance: 231.388 0.104 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306445,6 +305509,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -306452,13 +305519,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306468,7 +305528,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306487,22 +305551,22 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.1%. -82: The balanceable part of the MD step is 52%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 1.1%. +82: Average load imbalance: 1.2%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. 82: 82: -82: NOTE: 57 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.102 0.052 197.4 +82: Time: 0.016 0.008 196.7 82: (ns/day) (hour/ns) -82: Performance: 28.401 0.845 +82: Performance: 181.578 0.132 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file +82: Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306520,6 +305584,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -306527,15 +305594,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306545,6 +305603,12 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes 82: Using 1 OpenMP thread per MPI process @@ -306561,25 +305625,19 @@ 82: 82: 82: Dynamic load balancing report: -82: DLB was turned on during the run due to measured imbalance. -82: Average load imbalance: 18.7%. -82: The balanceable part of the MD step is 30%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 5.6%. -82: Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % -82: -82: NOTE: 5.6 % of the available CPU time was lost due to load imbalance -82: in the domain decomposition. -82: You can consider manually changing the decomposition (option -dd); -82: e.g. by using fewer domains along the box dimension in which there is -82: considerable inhomogeneity in the simulated system. +82: DLB was off during the run due to low measured imbalance. +82: Average load imbalance: 1.3%. +82: The balanceable part of the MD step is 53%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.7%. +82: 82: -82: NOTE: 59 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.541 0.271 199.5 +82: Time: 0.023 0.012 197.4 82: (ns/day) (hour/ns) -82: Performance: 5.418 4.429 +82: Performance: 126.522 0.190 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file @@ -306601,6 +305659,9 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_input.mdp]: @@ -306608,13 +305669,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306624,7 +305678,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306643,18 +305701,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.4%. -82: The balanceable part of the MD step is 3%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 0.7%. +82: The balanceable part of the MD step is 54%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.4%. 82: 82: -82: NOTE: 74 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.216 0.121 177.9 +82: Time: 0.027 0.013 197.4 82: (ns/day) (hour/ns) -82: Performance: 12.125 1.979 +82: Performance: 109.006 0.220 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file @@ -306686,10 +305744,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: -82: There was 1 WARNING -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306699,7 +305753,11 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: +82: There was 1 WARNING +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306718,22 +305776,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 0.8%. -82: The balanceable part of the MD step is 50%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.4%. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 51%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +82: NOTE: 50 % of the run time was spent communicating energies, +82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.145 0.073 198.9 +82: Time: 0.504 0.252 199.9 82: (ns/day) (hour/ns) -82: Performance: 20.141 1.192 +82: Performance: 5.824 4.121 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_17.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (1552 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/17 (337 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -306766,7 +305825,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306785,18 +305844,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.5%. -82: The balanceable part of the MD step is 57%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.8%. +82: Average load imbalance: 1.1%. +82: The balanceable part of the MD step is 61%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.6%. 82: 82: -82: NOTE: 69 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.144 0.073 197.1 +82: Time: 0.021 0.011 197.8 82: (ns/day) (hour/ns) -82: Performance: 20.121 1.193 +82: Performance: 139.694 0.172 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -306807,6 +305866,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -306814,11 +305876,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306828,7 +305885,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306847,23 +305906,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 1.3%. -82: The balanceable part of the MD step is 3%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. +82: Average load imbalance: 0.9%. +82: The balanceable part of the MD step is 60%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.5%. 82: -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE: 75 % of the run time was spent communicating energies, +82: +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.194 0.120 161.5 +82: Time: 0.018 0.009 197.7 82: (ns/day) (hour/ns) -82: Performance: 12.228 1.963 +82: Performance: 164.636 0.146 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 16 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306883,8 +305942,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306894,7 +305951,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306913,23 +305972,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 4.3%. -82: The balanceable part of the MD step is 3%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.1%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 58%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 66 % of the run time was spent communicating energies, +82: NOTE: 45 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.192 0.120 160.5 +82: Time: 0.015 0.008 197.3 82: (ns/day) (hour/ns) -82: Performance: 12.290 1.953 +82: Performance: 187.025 0.128 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file +82: Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file +82: Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -306940,6 +305999,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_input.mdp]: @@ -306947,11 +306009,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -306961,7 +306018,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -306980,22 +306039,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.0%. -82: The balanceable part of the MD step is 37%, load imbalance is computed from this. +82: Average load imbalance: 2.0%. +82: The balanceable part of the MD step is 55%, load imbalance is computed from this. 82: Part of the total run time spent waiting due to load imbalance: 1.1%. 82: 82: -82: NOTE: 12 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 35 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.355 0.186 190.4 +82: Time: 0.020 0.010 197.2 82: (ns/day) (hour/ns) -82: Performance: 7.884 3.044 +82: Performance: 142.864 0.168 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -307021,8 +306076,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307032,7 +306085,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307051,18 +306106,18 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 2.6%. -82: The balanceable part of the MD step is 1%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. +82: Average load imbalance: 1.4%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.8%. 82: 82: -82: NOTE: 74 % of the run time was spent communicating energies, +82: NOTE: 46 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.294 0.166 177.3 +82: Time: 0.022 0.011 198.0 82: (ns/day) (hour/ns) -82: Performance: 8.846 2.713 +82: Performance: 130.927 0.183 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file @@ -307088,8 +306143,6 @@ 82: determining the Verlet buffer size 82: 82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 68.8096 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307099,7 +306152,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Can not increase nstlist because an NVE ensemble is used 82: Using 2 MPI processes @@ -307118,23 +306173,23 @@ 82: 82: Dynamic load balancing report: 82: DLB was off during the run due to low measured imbalance. -82: Average load imbalance: 3.1%. -82: The balanceable part of the MD step is 1%, load imbalance is computed from this. -82: Part of the total run time spent waiting due to load imbalance: 0.0%. +82: Average load imbalance: 1.6%. +82: The balanceable part of the MD step is 56%, load imbalance is computed from this. +82: Part of the total run time spent waiting due to load imbalance: 0.9%. 82: 82: -82: NOTE: 59 % of the run time was spent communicating energies, +82: NOTE: 47 % of the run time was spent communicating energies, 82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.293 0.148 198.7 +82: Time: 0.030 0.015 198.5 82: (ns/day) (hour/ns) -82: Performance: 9.957 2.410 +82: Performance: 97.107 0.247 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_18.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (1756 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/18 (100 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: @@ -307146,12 +306201,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307162,7 +306215,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307179,13 +306234,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 60 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.705 0.374 188.5 +82: Time: 0.022 0.011 198.1 82: (ns/day) (hour/ns) -82: Performance: 3.925 6.115 +82: Performance: 132.492 0.181 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307201,8 +306253,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307211,8 +306261,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307230,14 +306282,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.119 0.060 197.7 +82: Time: 0.013 0.006 196.5 82: (ns/day) (hour/ns) -82: Performance: 24.439 0.982 +82: Performance: 228.191 0.105 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307247,20 +306299,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307271,7 +306313,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307288,18 +306340,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 39 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.142 0.072 197.8 +82: Time: 0.011 0.005 195.7 82: (ns/day) (hour/ns) -82: Performance: 20.519 1.170 +82: Performance: 269.174 0.089 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file +82: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307310,20 +306359,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307334,7 +306373,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307352,9 +306401,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.063 0.032 195.8 +82: Time: 0.021 0.011 197.6 82: (ns/day) (hour/ns) -82: Performance: 45.601 0.526 +82: Performance: 138.192 0.174 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file @@ -307370,20 +306419,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307394,7 +306433,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307411,13 +306460,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 20 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.220 0.111 198.6 +82: Time: 0.020 0.010 197.8 82: (ns/day) (hour/ns) -82: Performance: 13.254 1.811 +82: Performance: 142.256 0.169 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file @@ -307438,16 +306484,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -307457,7 +306493,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307474,18 +306520,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.224 0.115 195.6 +82: Time: 0.020 0.010 197.7 82: (ns/day) (hour/ns) -82: Performance: 12.801 1.875 +82: Performance: 148.252 0.162 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_19.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (1682 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/19 (90 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: @@ -307503,14 +306546,10 @@ 82: and should not be used for new production simulations (in our opinion). 82: We recommend using the C-rescale barostat instead. 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs -82: -82: There was 1 WARNING 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307520,8 +306559,12 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: +82: There were 2 NOTEs +82: +82: There was 1 WARNING 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307538,13 +306581,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 53 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.594 0.308 192.6 +82: Time: 0.020 0.010 197.9 82: (ns/day) (hour/ns) -82: Performance: 4.765 5.036 +82: Performance: 142.615 0.168 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307579,7 +306619,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307596,18 +306636,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 9 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.142 0.072 197.9 +82: Time: 0.016 0.008 197.2 82: (ns/day) (hour/ns) -82: Performance: 20.460 1.173 +82: Performance: 183.545 0.131 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Last energy frame read 16 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307641,7 +306678,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307658,18 +306695,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.345 0.194 178.2 +82: Time: 0.016 0.008 197.2 82: (ns/day) (hour/ns) -82: Performance: 7.580 3.166 +82: Performance: 178.178 0.135 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file +82: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -307704,7 +306738,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307721,13 +306755,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.250 0.146 171.1 +82: Time: 0.020 0.010 197.5 82: (ns/day) (hour/ns) -82: Performance: 10.070 2.383 +82: Performance: 141.615 0.169 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file @@ -307767,7 +306798,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307784,13 +306815,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 28 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.277 0.154 180.1 +82: Time: 0.021 0.011 197.9 82: (ns/day) (hour/ns) -82: Performance: 9.562 2.510 +82: Performance: 135.270 0.177 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file @@ -307815,13 +306843,13 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm 82: 82: Set rlist, assuming 4x4 atom pair-list, to 0.703 nm, buffer size 0.003 nm -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: @@ -307830,7 +306858,7 @@ 82: There were 2 NOTEs 82: 82: There was 1 WARNING -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307847,22 +306875,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 13 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 28 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.407 0.227 179.6 +82: Time: 0.023 0.012 198.0 82: (ns/day) (hour/ns) -82: Performance: 6.480 3.704 +82: Performance: 126.854 0.189 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_20.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (2335 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/20 (92 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: @@ -307874,12 +306895,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307890,7 +306909,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307907,13 +306928,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 27 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.189 0.095 198.3 +82: Time: 0.021 0.011 197.7 82: (ns/day) (hour/ns) -82: Performance: 15.438 1.555 +82: Performance: 138.632 0.173 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307924,10 +306942,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307940,7 +306958,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -307958,13 +306976,13 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.080 0.041 196.3 +82: Time: 0.015 0.008 197.1 82: (ns/day) (hour/ns) -82: Performance: 36.051 0.666 +82: Performance: 187.517 0.128 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -307978,6 +306996,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -307988,10 +307007,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308008,18 +307026,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 61 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.220 0.111 198.5 +82: Time: 0.016 0.008 197.2 82: (ns/day) (hour/ns) -82: Performance: 13.279 1.807 +82: Performance: 182.126 0.132 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file +82: Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Last energy frame read 4 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308046,7 +307061,7 @@ 82: This run will generate roughly 0 Mb of data 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308063,13 +307078,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 20 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.180 0.091 198.4 +82: Time: 0.016 0.008 197.1 82: (ns/day) (hour/ns) -82: Performance: 16.189 1.482 +82: Performance: 186.467 0.129 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file @@ -308098,10 +307110,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308119,9 +307131,9 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.144 0.073 198.2 +82: Time: 0.019 0.009 197.5 82: (ns/day) (hour/ns) -82: Performance: 20.235 1.186 +82: Performance: 154.789 0.155 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file @@ -308137,12 +307149,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308153,7 +307163,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308170,18 +307182,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 42 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.268 0.153 175.4 +82: Time: 0.019 0.010 197.4 82: (ns/day) (hour/ns) -82: Performance: 9.606 2.499 +82: Performance: 149.793 0.160 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_21.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (1115 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/21 (83 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: @@ -308193,12 +307202,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308209,7 +307216,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308226,13 +307235,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 30 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.241 0.140 172.0 +82: Time: 0.021 0.011 198.0 82: (ns/day) (hour/ns) -82: Performance: 10.503 2.285 +82: Performance: 135.727 0.177 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308246,6 +307252,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308256,10 +307263,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308277,14 +307283,14 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.106 0.053 198.3 +82: Time: 0.020 0.010 197.8 82: (ns/day) (hour/ns) -82: Performance: 27.553 0.871 +82: Performance: 143.073 0.168 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308294,20 +307300,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308318,7 +307314,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308334,19 +307340,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 -82: NOTE: 57 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.301 0.188 160.4 +82: Time: 0.015 0.007 197.0 82: (ns/day) (hour/ns) -82: Performance: 7.833 3.064 +82: Performance: 198.588 0.121 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file +82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file +82: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308362,16 +307365,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308381,7 +307374,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308398,13 +307401,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.292 0.177 165.0 +82: Time: 0.016 0.008 197.1 82: (ns/day) (hour/ns) -82: Performance: 8.300 2.891 +82: Performance: 184.875 0.130 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file @@ -308425,16 +307425,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308444,7 +307434,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308461,13 +307461,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.328 0.165 199.5 +82: Time: 0.018 0.009 197.3 82: (ns/day) (hour/ns) -82: Performance: 8.928 2.688 +82: Performance: 165.135 0.145 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file @@ -308488,16 +307485,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 3 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308507,7 +307494,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308524,18 +307521,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 50 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.541 0.271 199.4 +82: Time: 0.016 0.008 197.0 82: (ns/day) (hour/ns) -82: Performance: 5.413 4.434 +82: Performance: 175.952 0.136 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_22.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (2329 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/22 (83 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: @@ -308547,6 +307541,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -308554,9 +307551,6 @@ 82: min(nsttcouple,nstpcouple) = 2 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308566,10 +307560,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: -82: This run will generate roughly 0 Mb of data -82: 82: There were 3 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: This run will generate roughly 0 Mb of data +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308586,13 +307580,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 5 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.180 0.091 198.5 +82: Time: 0.019 0.010 197.6 82: (ns/day) (hour/ns) -82: Performance: 16.194 1.482 +82: Performance: 153.602 0.156 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308603,6 +307594,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -308611,11 +307605,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 3 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308625,7 +307614,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 3 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308642,18 +307633,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 35 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.263 0.133 198.3 +82: Time: 0.014 0.007 196.7 82: (ns/day) (hour/ns) -82: Performance: 11.070 2.168 +82: Performance: 205.315 0.117 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308663,6 +307651,9 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -308670,9 +307661,6 @@ 82: min(nsttcouple,nstpcouple) = 2 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308693,7 +307681,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308710,18 +307698,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 49 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.342 0.171 199.5 +82: Time: 0.013 0.007 196.5 82: (ns/day) (hour/ns) -82: Performance: 8.568 2.801 -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Performance: 223.692 0.107 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file +82: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file +82: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -308736,6 +307721,13 @@ 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: +82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +82: for current Trotter decomposition methods with vv, nsttcouple and +82: nstpcouple must be equal. Both have been reset to +82: min(nsttcouple,nstpcouple) = 2 +82: +82: Number of degrees of freedom in T-Coupling group System is 33.00 +82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308746,13 +307738,6 @@ 82: 82: This run will generate roughly 0 Mb of data 82: -82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -82: for current Trotter decomposition methods with vv, nsttcouple and -82: nstpcouple must be equal. Both have been reset to -82: min(nsttcouple,nstpcouple) = 2 -82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: 82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: COM removal frequency is set to (5). 82: Other settings require a global communication frequency of 2. @@ -308762,7 +307747,7 @@ 82: 82: 82: There were 4 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308779,13 +307764,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 46 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.399 0.200 199.3 +82: Time: 0.017 0.009 197.3 82: (ns/day) (hour/ns) -82: Performance: 7.346 3.267 +82: Performance: 167.770 0.143 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file @@ -308801,6 +307783,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -308809,19 +307794,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308831,7 +307803,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308848,13 +307830,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 34 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.200 0.127 157.1 +82: Time: 0.017 0.009 197.1 82: (ns/day) (hour/ns) -82: Performance: 11.561 2.076 +82: Performance: 165.819 0.145 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file @@ -308870,6 +307849,9 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: +82: Generated 1 of the 1 non-bonded parameter combinations +82: +82: Excluding 1 bonded neighbours molecule type 'Argon' 82: 82: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: 82: for current Trotter decomposition methods with vv, nsttcouple and @@ -308878,19 +307860,6 @@ 82: 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: -82: COM removal frequency is set to (5). -82: Other settings require a global communication frequency of 2. -82: Note that this will require additional global communication steps, -82: which will reduce performance when using multiple ranks. -82: Consider setting nstcomm to a multiple of 2. -82: -82: -82: There were 4 NOTEs -82: Generated 1 of the 1 non-bonded parameter combinations -82: -82: Excluding 1 bonded neighbours molecule type 'Argon' -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -308900,7 +307869,17 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_input.mdp]: +82: COM removal frequency is set to (5). +82: Other settings require a global communication frequency of 2. +82: Note that this will require additional global communication steps, +82: which will reduce performance when using multiple ranks. +82: Consider setting nstcomm to a multiple of 2. +82: +82: +82: There were 4 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308917,22 +307896,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 11 % of the run time was spent in domain decomposition, -82: 0 % of the run time was spent in pair search, -82: you might want to increase nstlist (this has no effect on accuracy) -82: -82: NOTE: 36 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.371 0.199 186.8 +82: Time: 0.019 0.010 197.5 82: (ns/day) (hour/ns) -82: Performance: 7.398 3.244 +82: Performance: 151.946 0.158 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_23.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (1588 ms) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/23 (76 ms) 82: [ RUN ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: @@ -308944,12 +307916,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (1) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -308960,7 +307930,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -308977,13 +307949,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.354 0.192 184.0 +82: Time: 0.027 0.014 198.3 82: (ns/day) (hour/ns) -82: Performance: 7.641 3.141 +82: Performance: 107.231 0.224 82: 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -308999,8 +307968,6 @@ 82: Excluding 1 bonded neighbours molecule type 'Argon' 82: Number of degrees of freedom in T-Coupling group System is 33.00 82: -82: There were 2 NOTEs -82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: 82: Calculated rlist for 1x1 atom pair-list as 0.703 nm, buffer size 0.003 nm @@ -309010,7 +307977,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -309026,19 +307995,16 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 -82: NOTE: 39 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.209 0.120 174.5 +82: Time: 0.014 0.007 196.9 82: (ns/day) (hour/ns) -82: Performance: 12.242 1.961 +82: Performance: 202.056 0.119 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +82: Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 0 time 0.000 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309048,12 +308014,10 @@ 82: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: Setting nstcalcenergy (100) equal to nstenergy (4) 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -309064,7 +308028,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -309081,18 +308047,15 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 100 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.384 0.225 170.7 +82: Time: 0.013 0.007 196.5 82: (ns/day) (hour/ns) -82: Performance: 6.529 3.676 +82: Performance: 224.634 0.107 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +82: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file +82: Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 0 time 0.000 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 82: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_input.mdp]: 82: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 82: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -309103,12 +308066,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -309119,7 +308080,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: +82: There were 2 NOTEs +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -309136,13 +308099,10 @@ 82: 82: Writing final coordinates. 82: -82: NOTE: 32 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options -82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.243 0.143 170.1 +82: Time: 0.019 0.010 196.2 82: (ns/day) (hour/ns) -82: Performance: 10.281 2.334 +82: Performance: 150.273 0.160 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file @@ -309161,6 +308121,7 @@ 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -309171,10 +308132,9 @@ 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: 82: This run will generate roughly 0 Mb of data -82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: There were 2 NOTEs -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -309190,16 +308150,13 @@ 82: 16 steps, 0.0 ps. 82: 82: Writing final coordinates. -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file -82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: -82: NOTE: 32 % of the run time was spent communicating energies, -82: you might want to increase some nst* mdp options 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.250 0.146 170.8 +82: Time: 0.017 0.009 195.9 82: (ns/day) (hour/ns) -82: Performance: 10.049 2.388 +82: Performance: 170.083 0.141 +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file +82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: @@ -309213,12 +308170,10 @@ 82: nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, consider 82: setting nstcomm equal to nstcalcenergy for less overhead 82: -82: Number of degrees of freedom in T-Coupling group System is 33.00 -82: -82: There were 2 NOTEs 82: Generated 1 of the 1 non-bonded parameter combinations 82: 82: Excluding 1 bonded neighbours molecule type 'Argon' +82: Number of degrees of freedom in T-Coupling group System is 33.00 82: 82: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 80 K 82: @@ -309228,8 +308183,10 @@ 82: 82: Note that mdrun will redetermine rlist based on the actual pair-list setup 82: +82: There were 2 NOTEs +82: 82: This run will generate roughly 0 Mb of data -82: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +82: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 82: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 82: Changing nstlist from 8 to 100, rlist from 0.703 to 0.751 82: @@ -309247,20 +308204,20 @@ 82: Writing final coordinates. 82: 82: Core t (s) Wall t (s) (%) -82: Time: 0.158 0.080 197.7 +82: Time: 0.018 0.009 195.4 82: (ns/day) (hour/ns) -82: Performance: 18.423 1.303 +82: Performance: 157.843 0.152 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24_reference.edr as single precision energy file 82: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithCoupling_PeriodicActionsTest_PeriodicActionsAgreeWithReference_24.edr as single precision energy file -82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (2003 ms) -82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (39827 ms total) +82: [ OK ] PropagatorsWithCoupling/PeriodicActionsTest.PeriodicActionsAgreeWithReference/24 (84 ms) +82: [----------] 25 tests from PropagatorsWithCoupling/PeriodicActionsTest (2390 ms total) 82: 82: [----------] Global test environment tear-down -82: [==========] 25 tests from 1 test suite ran. (40217 ms total) +82: [==========] 25 tests from 1 test suite ran. (2421 ms total) 82: [ PASSED ] 25 tests. -82/91 Test #82: MdrunCoordinationCouplingTests2Ranks ......... Passed 41.84 sec +82/91 Test #82: MdrunCoordinationCouplingTests2Ranks ......... Passed 2.81 sec test 83 Start 83: MdrunCoordinationConstraintsTests1Rank @@ -309294,14 +308251,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -309310,8 +308259,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309325,9 +308282,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.048 0.048 99.8 +83: Time: 0.007 0.007 99.4 83: (ns/day) (hour/ns) -83: Performance: 30.838 0.778 +83: Performance: 199.611 0.120 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309351,14 +308308,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -309367,8 +308316,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309382,9 +308339,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.043 0.043 99.8 +83: Time: 0.005 0.005 99.2 83: (ns/day) (hour/ns) -83: Performance: 34.338 0.699 +83: Performance: 315.007 0.076 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309410,6 +308367,11 @@ 83: determining the Verlet buffer size 83: 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309425,17 +308387,12 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309448,12 +308405,10 @@ 83: 83: Writing final coordinates. 83: -83: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.031 0.032 99.2 +83: Time: 0.008 0.008 99.3 83: (ns/day) (hour/ns) -83: Performance: 46.433 0.517 +83: Performance: 179.745 0.134 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309480,13 +308435,23 @@ 83: determining the Verlet buffer size 83: 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstr +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +83: aints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. 83: Note that this will require additional global communication steps, @@ -309495,17 +308460,7 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309519,9 +308474,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.028 0.028 99.7 +83: Time: 0.010 0.010 99.6 83: (ns/day) (hour/ns) -83: Performance: 52.830 0.454 +83: Performance: 151.418 0.159 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -309548,6 +308503,14 @@ 83: determining the Verlet buffer size 83: 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -309564,16 +308527,8 @@ 83: 83: There were 5 NOTEs 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309587,9 +308542,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.030 0.030 99.7 +83: Time: 0.015 0.015 99.7 83: (ns/day) (hour/ns) -83: Performance: 49.043 0.489 +83: Performance: 95.907 0.250 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 83: @@ -309624,14 +308579,14 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -309641,7 +308596,7 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309655,12 +308610,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.067 0.067 99.8 +83: Time: 0.007 0.007 99.5 83: (ns/day) (hour/ns) -83: Performance: 22.025 1.090 +83: Performance: 207.288 0.116 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (12547 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1238 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -309685,24 +308640,24 @@ 83: determining the Verlet buffer size 83: 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: There were 4 NOTEs 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309716,9 +308671,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.060 0.060 99.8 +83: Time: 0.014 0.014 99.7 83: (ns/day) (hour/ns) -83: Performance: 24.621 0.975 +83: Performance: 106.202 0.226 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -309750,16 +308705,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309773,9 +308728,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.017 0.017 99.4 +83: Time: 0.015 0.015 99.7 83: (ns/day) (hour/ns) -83: Performance: 88.347 0.272 +83: Performance: 98.873 0.243 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -309809,16 +308764,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309832,9 +308787,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.047 0.047 99.7 +83: Time: 0.006 0.006 99.1 83: (ns/day) (hour/ns) -83: Performance: 31.466 0.763 +83: Performance: 251.525 0.095 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -309861,6 +308816,14 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -309870,15 +308833,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309892,9 +308847,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.032 0.032 99.6 +83: Time: 0.006 0.006 99.4 83: (ns/day) (hour/ns) -83: Performance: 45.643 0.526 +83: Performance: 228.289 0.105 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: @@ -309938,7 +308893,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -309952,9 +308907,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.028 0.028 99.5 +83: Time: 0.013 0.013 99.7 83: (ns/day) (hour/ns) -83: Performance: 52.657 0.456 +83: Performance: 113.230 0.212 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 83: @@ -309998,7 +308953,7 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -310012,12 +308967,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.299 0.299 100.0 +83: Time: 0.007 0.008 99.2 83: (ns/day) (hour/ns) -83: Performance: 4.918 4.880 +83: Performance: 194.574 0.123 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (10264 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1205 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -310042,14 +308997,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -310059,7 +309006,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -310073,9 +309028,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.049 0.050 99.8 +83: Time: 0.008 0.008 99.5 83: (ns/day) (hour/ns) -83: Performance: 29.655 0.809 +83: Performance: 193.711 0.124 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310099,14 +309054,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -310116,7 +309063,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -310130,9 +309085,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.031 0.032 99.5 +83: Time: 0.005 0.005 99.3 83: (ns/day) (hour/ns) -83: Performance: 46.421 0.517 +83: Performance: 268.705 0.089 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310158,6 +309113,8 @@ 83: determining the Verlet buffer size 83: 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310166,8 +309123,6 @@ 83: 83: There were 4 NOTEs 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -310175,7 +309130,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -310189,9 +309144,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.047 0.048 99.7 +83: Time: 0.004 0.004 98.8 83: (ns/day) (hour/ns) -83: Performance: 30.916 0.776 +83: Performance: 335.453 0.072 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310218,14 +309173,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -310234,8 +309181,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -310249,9 +309204,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.038 0.038 99.7 +83: Time: 0.007 0.007 99.4 83: (ns/day) (hour/ns) -83: Performance: 38.848 0.618 +83: Performance: 216.176 0.111 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: @@ -310278,14 +309233,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -310294,8 +309241,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -310309,9 +309264,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.037 0.038 99.4 +83: Time: 0.007 0.007 99.2 83: (ns/day) (hour/ns) -83: Performance: 39.138 0.613 +83: Performance: 213.450 0.112 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 83: @@ -310346,16 +309301,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -310369,12 +309324,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.047 0.048 99.7 +83: Time: 0.008 0.008 99.5 83: (ns/day) (hour/ns) -83: Performance: 30.842 0.778 +83: Performance: 180.604 0.133 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (10692 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1150 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -310394,6 +309349,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310403,15 +309366,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310426,9 +309381,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.031 0.031 99.7 +83: Time: 0.007 0.007 99.2 83: (ns/day) (hour/ns) -83: Performance: 47.706 0.503 +83: Performance: 215.368 0.111 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310447,14 +309402,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310464,7 +309411,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310479,9 +309434,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.080 0.080 99.8 +83: Time: 0.005 0.005 98.7 83: (ns/day) (hour/ns) -83: Performance: 18.308 1.311 +83: Performance: 289.488 0.083 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310502,6 +309457,16 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310517,17 +309482,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310542,9 +309497,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.052 0.052 99.7 +83: Time: 0.005 0.005 99.0 83: (ns/day) (hour/ns) -83: Performance: 28.295 0.848 +83: Performance: 304.769 0.079 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310566,6 +309521,16 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310581,17 +309546,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310606,9 +309561,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.017 0.017 99.5 +83: Time: 0.007 0.007 99.5 83: (ns/day) (hour/ns) -83: Performance: 85.540 0.281 +83: Performance: 198.492 0.121 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: @@ -310630,12 +309585,22 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 2. @@ -310645,17 +309610,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310670,9 +309625,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.032 0.033 99.7 +83: Time: 0.007 0.007 99.4 83: (ns/day) (hour/ns) -83: Performance: 45.176 0.531 +83: Performance: 220.029 0.109 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 83: @@ -310694,6 +309649,16 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -310709,17 +309674,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310734,12 +309689,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.051 0.051 99.7 +83: Time: 0.006 0.006 99.4 83: (ns/day) (hour/ns) -83: Performance: 28.559 0.840 +83: Performance: 260.127 0.092 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (8970 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1144 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -310759,14 +309714,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310776,7 +309723,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310791,9 +309746,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.051 0.051 99.8 +83: Time: 0.008 0.008 99.5 83: (ns/day) (hour/ns) -83: Performance: 28.829 0.833 +83: Performance: 187.190 0.128 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -310812,14 +309767,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310828,8 +309775,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310844,9 +309799,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.017 0.017 99.5 +83: Time: 0.005 0.005 99.3 83: (ns/day) (hour/ns) -83: Performance: 85.293 0.281 +83: Performance: 284.396 0.084 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -310867,24 +309822,24 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: -83: There were 3 NOTEs 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: +83: There were 3 NOTEs 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310899,9 +309854,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.052 0.053 99.7 +83: Time: 0.005 0.005 99.1 83: (ns/day) (hour/ns) -83: Performance: 27.923 0.860 +83: Performance: 282.130 0.085 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -310923,14 +309878,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310940,7 +309887,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -310955,9 +309910,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.034 0.034 99.6 +83: Time: 0.006 0.007 99.4 83: (ns/day) (hour/ns) -83: Performance: 43.114 0.557 +83: Performance: 225.845 0.106 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: @@ -310979,14 +309934,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -310996,7 +309943,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311011,9 +309966,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.499 1.499 100.0 +83: Time: 0.007 0.007 99.5 83: (ns/day) (hour/ns) -83: Performance: 0.980 24.491 +83: Performance: 198.748 0.121 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 83: @@ -311041,9 +309996,6 @@ 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm 83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data 83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -311052,7 +310004,10 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311067,12 +310022,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.651 0.651 100.0 +83: Time: 0.007 0.007 99.2 83: (ns/day) (hour/ns) -83: Performance: 2.257 10.635 +83: Performance: 209.708 0.114 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (8347 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1157 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -311100,16 +310055,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311124,9 +310079,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.092 0.093 99.9 +83: Time: 0.008 0.008 99.5 83: (ns/day) (hour/ns) -83: Performance: 15.863 1.513 +83: Performance: 182.883 0.131 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311153,8 +310108,6 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311162,7 +310115,9 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311177,9 +310132,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.041 0.042 99.8 +83: Time: 0.005 0.005 99.2 83: (ns/day) (hour/ns) -83: Performance: 35.380 0.678 +83: Performance: 276.694 0.087 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311200,14 +310155,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311216,8 +310163,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311232,9 +310187,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.027 0.028 99.6 +83: Time: 0.008 0.008 99.6 83: (ns/day) (hour/ns) -83: Performance: 53.289 0.450 +83: Performance: 173.979 0.138 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311256,14 +310211,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311272,8 +310219,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311288,9 +310243,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.042 0.043 99.7 +83: Time: 0.100 0.100 99.9 83: (ns/day) (hour/ns) -83: Performance: 34.557 0.694 +83: Performance: 14.711 1.631 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: @@ -311329,7 +310284,7 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311344,9 +310299,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.036 0.036 99.7 +83: Time: 0.013 0.013 99.7 83: (ns/day) (hour/ns) -83: Performance: 41.238 0.582 +83: Performance: 109.473 0.219 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 83: @@ -311368,14 +310323,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311384,8 +310331,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311400,12 +310355,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.033 0.033 99.7 +83: Time: 0.010 0.010 99.6 83: (ns/day) (hour/ns) -83: Performance: 44.448 0.540 +83: Performance: 151.918 0.158 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (9818 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1264 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -311425,14 +310380,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311441,8 +310388,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311457,9 +310412,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.043 0.043 99.7 +83: Time: 0.011 0.011 99.7 83: (ns/day) (hour/ns) -83: Performance: 34.429 0.697 +83: Performance: 137.085 0.175 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311484,8 +310439,6 @@ 83: 83: 83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311495,7 +310448,9 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311510,9 +310465,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.036 0.037 99.7 +83: Time: 0.005 0.005 99.1 83: (ns/day) (hour/ns) -83: Performance: 40.197 0.597 +83: Performance: 285.543 0.084 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311533,6 +310488,12 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311541,13 +310502,6 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: COM removal frequency is set to (5). @@ -311558,7 +310512,8 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311573,9 +310528,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.027 0.027 99.6 +83: Time: 0.005 0.005 99.0 83: (ns/day) (hour/ns) -83: Performance: 54.505 0.440 +83: Performance: 270.166 0.089 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311597,6 +310552,16 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311612,17 +310577,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311637,9 +310592,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.044 0.044 99.7 +83: Time: 0.007 0.007 99.3 83: (ns/day) (hour/ns) -83: Performance: 33.218 0.722 +83: Performance: 210.238 0.114 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: @@ -311675,6 +310630,7 @@ 83: 83: 83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 100. @@ -311684,9 +310640,8 @@ 83: 83: 83: There were 4 NOTEs -83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311701,9 +310656,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.047 0.047 99.8 +83: Time: 0.007 0.007 98.9 83: (ns/day) (hour/ns) -83: Performance: 31.471 0.763 +83: Performance: 213.251 0.113 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 83: @@ -311725,16 +310680,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -311750,7 +310695,17 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311765,12 +310720,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.037 0.038 99.8 +83: Time: 0.009 0.009 99.4 83: (ns/day) (hour/ns) -83: Performance: 39.091 0.614 +83: Performance: 157.964 0.152 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (12247 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1170 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -311807,7 +310762,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311822,9 +310777,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.410 1.410 100.0 +83: Time: 0.007 0.007 99.5 83: (ns/day) (hour/ns) -83: Performance: 1.041 23.047 +83: Performance: 211.864 0.113 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -311843,14 +310798,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311859,8 +310806,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311875,9 +310830,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.522 0.522 100.0 +83: Time: 0.005 0.005 99.3 83: (ns/day) (hour/ns) -83: Performance: 2.815 8.527 +83: Performance: 288.309 0.083 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -311898,14 +310853,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -311915,7 +310862,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311930,9 +310885,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.840 0.840 100.0 +83: Time: 0.005 0.005 99.1 83: (ns/day) (hour/ns) -83: Performance: 1.749 13.722 +83: Performance: 281.988 0.085 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -311971,7 +310926,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -311986,9 +310941,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.890 0.890 100.0 +83: Time: 0.008 0.008 99.3 83: (ns/day) (hour/ns) -83: Performance: 1.649 14.550 +83: Performance: 186.917 0.128 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: @@ -312027,7 +310982,7 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312042,9 +310997,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.507 1.508 100.0 +83: Time: 0.006 0.006 99.4 83: (ns/day) (hour/ns) -83: Performance: 0.974 24.634 +83: Performance: 226.759 0.106 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 83: @@ -312066,14 +311021,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312083,7 +311030,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312098,12 +311053,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.058 0.058 99.8 +83: Time: 0.007 0.007 99.5 83: (ns/day) (hour/ns) -83: Performance: 25.228 0.951 +83: Performance: 205.579 0.117 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (16863 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1154 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -312140,7 +311095,7 @@ 83: 83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312155,9 +311110,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.030 0.030 99.7 +83: Time: 0.007 0.007 99.4 83: (ns/day) (hour/ns) -83: Performance: 49.495 0.485 +83: Performance: 223.510 0.107 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312182,8 +311137,6 @@ 83: 83: 83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312193,7 +311146,9 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312208,9 +311163,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.032 0.032 99.5 +83: Time: 0.005 0.005 99.2 83: (ns/day) (hour/ns) -83: Performance: 46.032 0.521 +83: Performance: 307.568 0.078 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -312231,14 +311186,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312247,8 +311194,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312263,9 +311218,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.040 0.040 99.8 +83: Time: 0.005 0.005 99.4 83: (ns/day) (hour/ns) -83: Performance: 37.076 0.647 +83: Performance: 283.689 0.085 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -312287,14 +311242,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312303,8 +311250,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312319,9 +311274,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.039 0.039 99.7 +83: Time: 0.006 0.006 99.0 83: (ns/day) (hour/ns) -83: Performance: 37.321 0.643 +83: Performance: 231.167 0.104 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: @@ -312343,14 +311298,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312359,8 +311306,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312375,9 +311330,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.161 1.161 100.0 +83: Time: 0.006 0.006 99.4 83: (ns/day) (hour/ns) -83: Performance: 1.265 18.977 +83: Performance: 240.254 0.100 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 83: @@ -312399,14 +311354,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -312415,8 +311362,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -312431,12 +311386,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.712 0.712 100.0 +83: Time: 0.006 0.006 99.4 83: (ns/day) (hour/ns) -83: Performance: 2.064 11.629 +83: Performance: 242.629 0.099 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (9418 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1145 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -312461,14 +311416,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -312477,8 +311424,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312492,9 +311447,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.053 0.053 99.9 +83: Time: 0.009 0.009 99.7 83: (ns/day) (hour/ns) -83: Performance: 27.788 0.864 +83: Performance: 171.973 0.140 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312524,8 +311479,6 @@ 83: 83: 83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -312535,7 +311488,9 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312549,9 +311504,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.038 0.039 99.8 +83: Time: 0.010 0.010 99.8 83: (ns/day) (hour/ns) -83: Performance: 38.122 0.630 +83: Performance: 150.541 0.159 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -312577,6 +311532,12 @@ 83: determining the Verlet buffer size 83: 83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -312587,12 +311548,6 @@ 83: 83: This run will generate roughly 0 Mb of data 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: 83: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 4. @@ -312602,7 +311557,7 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312616,9 +311571,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.023 0.023 100.0 +83: Time: 0.011 0.011 99.7 83: (ns/day) (hour/ns) -83: Performance: 64.714 0.371 +83: Performance: 134.045 0.179 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -312645,6 +311600,16 @@ 83: determining the Verlet buffer size 83: 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -312660,17 +311625,7 @@ 83: 83: 83: There were 5 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312684,9 +311639,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.037 0.037 99.8 +83: Time: 0.008 0.008 99.5 83: (ns/day) (hour/ns) -83: Performance: 39.322 0.610 +83: Performance: 177.166 0.135 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: @@ -312738,7 +311693,7 @@ 83: 83: 83: There were 5 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312752,9 +311707,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.047 0.047 99.8 +83: Time: 0.008 0.008 99.7 83: (ns/day) (hour/ns) -83: Performance: 30.984 0.775 +83: Performance: 177.872 0.135 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 83: @@ -312806,7 +311761,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312820,12 +311775,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.044 0.044 99.8 +83: Time: 0.008 0.008 99.7 83: (ns/day) (hour/ns) -83: Performance: 33.231 0.722 +83: Performance: 183.280 0.131 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (8508 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1169 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -312850,14 +311805,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -312867,7 +311814,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312881,9 +311836,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.048 0.048 99.9 +83: Time: 0.029 0.029 99.9 83: (ns/day) (hour/ns) -83: Performance: 30.693 0.782 +83: Performance: 51.211 0.469 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -312924,7 +311879,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312938,9 +311893,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.239 0.239 100.0 +83: Time: 0.007 0.007 99.6 83: (ns/day) (hour/ns) -83: Performance: 6.148 3.904 +83: Performance: 202.584 0.118 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -312966,14 +311921,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -312983,7 +311930,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -312997,9 +311952,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.038 0.039 99.7 +83: Time: 0.006 0.006 99.5 83: (ns/day) (hour/ns) -83: Performance: 38.100 0.630 +83: Performance: 235.047 0.102 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -313026,14 +311981,6 @@ 83: determining the Verlet buffer size 83: 83: -83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -313043,7 +311990,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 4 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -313057,9 +312012,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.043 0.043 99.8 +83: Time: 0.008 0.008 99.6 83: (ns/day) (hour/ns) -83: Performance: 33.884 0.708 +83: Performance: 174.754 0.137 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: @@ -313086,6 +312041,7 @@ 83: determining the Verlet buffer size 83: 83: +83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -313093,7 +312049,6 @@ 83: 83: 83: There were 4 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -313103,7 +312058,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -313117,9 +312072,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.034 0.035 99.7 +83: Time: 0.008 0.008 99.6 83: (ns/day) (hour/ns) -83: Performance: 42.548 0.564 +83: Performance: 181.429 0.132 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 83: @@ -313163,7 +312118,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Can not increase nstlist because an NVE ensemble is used 83: Using 1 MPI process @@ -313177,12 +312132,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.059 0.059 99.8 +83: Time: 0.009 0.009 99.6 83: (ns/day) (hour/ns) -83: Performance: 24.904 0.964 +83: Performance: 168.060 0.143 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (7911 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1188 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -313202,6 +312157,14 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313211,15 +312174,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313234,9 +312189,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.081 0.082 99.9 +83: Time: 0.017 0.017 99.8 83: (ns/day) (hour/ns) -83: Performance: 18.007 1.333 +83: Performance: 88.547 0.271 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313255,14 +312210,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313272,7 +312219,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313286,12 +312241,10 @@ 83: 83: Writing final coordinates. 83: -83: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.066 0.066 99.9 +83: Time: 0.007 0.007 99.4 83: (ns/day) (hour/ns) -83: Performance: 22.330 1.075 +83: Performance: 219.817 0.109 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -313314,14 +312267,6 @@ 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -313337,7 +312282,15 @@ 83: 83: 83: There were 4 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313352,9 +312305,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.258 0.258 100.0 +83: Time: 0.006 0.006 99.4 83: (ns/day) (hour/ns) -83: Performance: 5.688 4.219 +83: Performance: 226.052 0.106 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -313376,6 +312329,16 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. @@ -313391,17 +312354,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313416,9 +312369,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.336 1.336 100.0 +83: Time: 0.009 0.009 99.6 83: (ns/day) (hour/ns) -83: Performance: 1.099 21.835 +83: Performance: 155.312 0.155 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: @@ -313450,14 +312403,14 @@ 83: COM removal frequency is set to (5). 83: Other settings require a global communication frequency of 2. 83: Note that this will require additional global communication steps, -83: which will reduce performance when using multiple ranks. +83: ill reduce performance when using multiple ranks. 83: Consider setting nstcomm to a multiple of 2. 83: 83: 83: There were 4 NOTEs 83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: +83: which w 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm 83: 83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm @@ -313465,7 +312418,7 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313480,9 +312433,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.336 1.336 100.0 +83: Time: 0.010 0.010 99.6 83: (ns/day) (hour/ns) -83: Performance: 1.100 21.826 +83: Performance: 140.179 0.171 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 83: @@ -313504,11 +312457,21 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: +83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +83: +83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +83: +83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +83: +83: Note that mdrun will redetermine rlist based on the actual pair-list setup +83: +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: +83: This run will generate roughly 0 Mb of data 83: 83: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 83: COM removal frequency is set to (5). @@ -313519,17 +312482,7 @@ 83: 83: 83: There were 4 NOTEs -83: -83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -83: -83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -83: -83: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -83: -83: Note that mdrun will redetermine rlist based on the actual pair-list setup -83: -83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313544,12 +312497,12 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.165 1.165 100.0 +83: Time: 0.009 0.009 99.7 83: (ns/day) (hour/ns) -83: Performance: 1.261 19.033 +83: Performance: 160.286 0.150 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (16213 ms) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1179 ms) 83: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -313569,14 +312522,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313586,7 +312531,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313601,9 +312554,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 1.194 1.194 100.0 +83: Time: 0.010 0.010 99.7 83: (ns/day) (hour/ns) -83: Performance: 1.230 19.517 +83: Performance: 151.504 0.158 83: 83: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313630,16 +312583,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: -83: This run will generate roughly 0 Mb of data -83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: +83: This run will generate roughly 0 Mb of data +83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313654,9 +312607,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.047 0.047 99.7 +83: Time: 0.007 0.007 99.6 83: (ns/day) (hour/ns) -83: Performance: 30.927 0.776 +83: Performance: 218.321 0.110 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 @@ -313685,16 +312638,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: This run will generate roughly 0 Mb of data +83: 83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 83: You are using a plain Coulomb cut-off, which might produce artifacts. 83: You might want to consider using PME electrostatics. 83: 83: 83: -83: This run will generate roughly 0 Mb of data -83: 83: There were 3 NOTEs -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313709,9 +312662,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.026 0.026 99.6 +83: Time: 0.007 0.007 99.6 83: (ns/day) (hour/ns) -83: Performance: 56.367 0.426 +83: Performance: 217.336 0.110 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 @@ -313733,14 +312686,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313750,7 +312695,15 @@ 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313765,9 +312718,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.066 0.066 99.8 +83: Time: 0.009 0.009 99.6 83: (ns/day) (hour/ns) -83: Performance: 22.241 1.079 +83: Performance: 156.794 0.153 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: @@ -313789,14 +312742,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313805,8 +312750,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: +83: There were 3 NOTEs +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313821,9 +312774,9 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.103 0.103 99.9 +83: Time: 0.009 0.009 99.7 83: (ns/day) (hour/ns) -83: Performance: 14.245 1.685 +83: Performance: 170.644 0.141 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 83: @@ -313845,14 +312798,6 @@ 83: Excluding 2 bonded neighbours molecule type 'SOL' 83: Number of degrees of freedom in T-Coupling group System is 27.00 83: -83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -83: You are using a plain Coulomb cut-off, which might produce artifacts. -83: You might want to consider using PME electrostatics. -83: -83: -83: -83: There were 3 NOTEs -83: 83: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 83: 83: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -313861,8 +312806,16 @@ 83: 83: Note that mdrun will redetermine rlist based on the actual pair-list setup 83: +83: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +83: You are using a plain Coulomb cut-off, which might produce artifacts. +83: You might want to consider using PME electrostatics. +83: +83: +83: 83: This run will generate roughly 0 Mb of data -83: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +83: +83: There were 3 NOTEs +83: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 83: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 83: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 83: @@ -313877,18 +312830,18 @@ 83: Writing final coordinates. 83: 83: Core t (s) Wall t (s) (%) -83: Time: 0.054 0.054 99.8 +83: Time: 0.008 0.008 99.6 83: (ns/day) (hour/ns) -83: Performance: 27.204 0.882 +83: Performance: 188.415 0.127 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 83: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (9047 ms) -83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (140852 ms total) +83: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1160 ms) +83: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (15329 ms total) 83: 83: [----------] Global test environment tear-down -83: [==========] 13 tests from 1 test suite ran. (141111 ms total) +83: [==========] 13 tests from 1 test suite ran. (15388 ms total) 83: [ PASSED ] 13 tests. -83/91 Test #83: MdrunCoordinationConstraintsTests1Rank ....... Passed 142.74 sec +83/91 Test #83: MdrunCoordinationConstraintsTests1Rank ....... Passed 15.78 sec test 84 Start 84: MdrunCoordinationConstraintsTests2Ranks @@ -313909,8 +312862,8 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (1) 84: -84: Generated 330891 of the 330891 non-bonded parameter combinations 84: Generating 1-4 interactions: fudge = 0.5 +84: Generated 330891 of the 330891 non-bonded parameter combinations 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -313930,16 +312883,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -313957,21 +312910,19 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 17.1%. -84: The balanceable part of the MD step is 53%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 9.0%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 0.5%. +84: The balanceable part of the MD step is 54%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: -84: NOTE: 9.0 % of the available CPU time was lost due to load imbalance -84: in the domain decomposition. -84: You can consider manually changing the decomposition (option -dd); -84: e.g. by using fewer domains along the box dimension in which there is -84: considerable inhomogeneity in the simulated system. +84: +84: NOTE: 47 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 2.076 1.054 197.0 +84: Time: 0.026 0.013 199.1 84: (ns/day) (hour/ns) -84: Performance: 1.394 17.220 +84: Performance: 114.067 0.210 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -313995,14 +312946,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -314011,8 +312954,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: There were 4 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314030,24 +312981,24 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 13.2%. -84: The balanceable part of the MD step is 17%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.3%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 3.4%. +84: The balanceable part of the MD step is 49%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.7%. 84: 84: -84: NOTE: 49 % of the run time was spent communicating energies, +84: NOTE: 50 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.761 0.896 196.4 +84: Time: 0.129 0.064 199.9 84: (ns/day) (hour/ns) -84: Performance: 1.639 14.646 +84: Performance: 22.824 1.052 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Last energy frame read 16 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314070,6 +313021,14 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314080,22 +313039,14 @@ 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. 84: Note that this will require additional global communication steps, -84: which will reduce performance when using multiple ranks. +84: ll reduce performance when using multiple ranks. 84: Consider setting nstcomm to a multiple of 4. 84: 84: 84: There were 5 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: +84: which wi 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314113,29 +313064,24 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 62.7%. -84: The balanceable part of the MD step is 37%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 22.9%. -84: -84: NOTE: 22.9 % of the available CPU time was lost due to load imbalance -84: in the domain decomposition. -84: You can consider manually changing the decomposition (option -dd); -84: e.g. by using fewer domains along the box dimension in which there is -84: considerable inhomogeneity in the simulated system. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 1.3%. +84: The balanceable part of the MD step is 42%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: -84: NOTE: 41 % of the run time was spent communicating energies, +84: +84: NOTE: 45 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 2.151 1.189 180.9 +84: Time: 0.010 0.005 196.9 84: (ns/day) (hour/ns) -84: Performance: 1.235 19.432 +84: Performance: 283.487 0.085 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file +84: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file +84: Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314159,6 +313105,16 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314174,17 +313130,7 @@ 84: 84: 84: There were 5 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314203,18 +313149,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 4.4%. -84: The balanceable part of the MD step is 7%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 39%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: -84: NOTE: 48 % of the run time was spent communicating energies, +84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 2.699 1.355 199.3 +84: Time: 0.012 0.006 197.4 84: (ns/day) (hour/ns) -84: Performance: 1.084 22.133 +84: Performance: 235.745 0.102 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -314243,6 +313189,14 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314259,16 +313213,8 @@ 84: 84: There were 5 NOTEs 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314287,18 +313233,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.9%. -84: The balanceable part of the MD step is 2%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.0%. +84: Average load imbalance: 2.3%. +84: The balanceable part of the MD step is 40%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. 84: 84: -84: NOTE: 48 % of the run time was spent communicating energies, +84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 3.570 1.789 199.6 +84: Time: 0.013 0.007 197.1 84: (ns/day) (hour/ns) -84: Performance: 0.821 29.227 +84: Performance: 220.057 0.109 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file @@ -314327,6 +313273,14 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314343,16 +313297,8 @@ 84: 84: There were 5 NOTEs 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314371,23 +313317,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.2%. -84: The balanceable part of the MD step is 39%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: Average load imbalance: 2.9%. +84: The balanceable part of the MD step is 40%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.2%. 84: 84: -84: NOTE: 51 % of the run time was spent communicating energies, +84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 2.911 1.462 199.1 +84: Time: 0.012 0.006 197.3 84: (ns/day) (hour/ns) -84: Performance: 1.005 23.888 +84: Performance: 240.277 0.100 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_0.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (21344 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/0 (1297 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: @@ -314420,16 +313366,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314448,18 +313394,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 3.3%. -84: The balanceable part of the MD step is 8%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.3%. +84: Average load imbalance: 0.4%. +84: The balanceable part of the MD step is 55%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: 84: 84: NOTE: 45 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.086 0.043 198.7 +84: Time: 0.014 0.007 198.2 84: (ns/day) (hour/ns) -84: Performance: 34.006 0.706 +84: Performance: 207.917 0.115 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314491,16 +313437,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314518,24 +313464,24 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 25.1%. -84: The balanceable part of the MD step is 10%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.4%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 0.4%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 44 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.175 0.088 199.7 +84: Time: 0.010 0.005 197.4 84: (ns/day) (hour/ns) -84: Performance: 16.759 1.432 +84: Performance: 277.155 0.087 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 9 time 0.009 Reading energy frame 13 time 0.013 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 14 time 0.014 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 14 time 0.014 Reading energy frame 12 time 0.012 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 13 time 0.013 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314558,14 +313504,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -314574,8 +313512,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: There were 4 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314593,19 +313539,19 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 4.6%. -84: The balanceable part of the MD step is 45%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.0%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 46%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: 84: -84: NOTE: 49 % of the run time was spent communicating energies, +84: NOTE: 44 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.033 0.017 197.9 +84: Time: 0.009 0.005 197.4 84: (ns/day) (hour/ns) -84: Performance: 88.613 0.271 +84: Performance: 321.584 0.075 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -314651,7 +313597,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314670,18 +313616,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.6%. -84: The balanceable part of the MD step is 37%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.0%. +84: Average load imbalance: 2.0%. +84: The balanceable part of the MD step is 43%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. 84: 84: -84: NOTE: 50 % of the run time was spent communicating energies, +84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.073 0.037 198.6 +84: Time: 0.013 0.006 198.1 84: (ns/day) (hour/ns) -84: Performance: 39.835 0.602 +84: Performance: 232.458 0.103 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -314710,6 +313656,8 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -314718,8 +313666,6 @@ 84: 84: There were 4 NOTEs 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm @@ -314727,7 +313673,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314746,18 +313692,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.5%. -84: The balanceable part of the MD step is 36%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.9%. +84: Average load imbalance: 1.9%. +84: The balanceable part of the MD step is 43%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.8%. 84: 84: -84: NOTE: 53 % of the run time was spent communicating energies, +84: NOTE: 47 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.140 0.088 159.3 +84: Time: 0.014 0.007 198.2 84: (ns/day) (hour/ns) -84: Performance: 16.717 1.436 +84: Performance: 207.946 0.115 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file @@ -314788,22 +313734,22 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: -84: This run will generate roughly 0 Mb of data 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314822,23 +313768,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.4%. -84: The balanceable part of the MD step is 46%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.6%. +84: Average load imbalance: 1.1%. +84: The balanceable part of the MD step is 44%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: 84: -84: NOTE: 54 % of the run time was spent communicating energies, +84: NOTE: 46 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.192 0.099 194.7 +84: Time: 0.012 0.006 197.9 84: (ns/day) (hour/ns) -84: Performance: 14.911 1.610 +84: Performance: 236.741 0.101 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_1.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (7989 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/1 (1146 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: @@ -314863,14 +313809,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -314880,7 +313818,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314899,18 +313845,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 3.9%. -84: The balanceable part of the MD step is 11%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.4%. +84: Average load imbalance: 0.5%. +84: The balanceable part of the MD step is 57%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.3%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 45 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.244 0.122 199.7 +84: Time: 0.016 0.008 198.4 84: (ns/day) (hour/ns) -84: Performance: 12.034 1.994 +84: Performance: 186.526 0.129 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -314934,14 +313880,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -314950,8 +313888,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -314970,25 +313916,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.4%. -84: The balanceable part of the MD step is 7%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.2%. -84: +84: Average load imbalance: 1.4%. +84: The balanceable part of the MD step is 47%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.7%. 84: -84: NOTE: 24 % of the run time was spent in domain decomposition, -84: 0 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) 84: -84: NOTE: 41 % of the run time was spent communicating energies, +84: NOTE: 45 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.074 0.038 195.6 +84: Time: 0.012 0.006 197.1 84: (ns/day) (hour/ns) -84: Performance: 38.914 0.617 +84: Performance: 242.581 0.099 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -314998,10 +313942,8 @@ 84: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: Setting nstcalcenergy (100) equal to nstenergy (4) 84: -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Generated 330891 of the 330891 non-bonded parameter combinations -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Generating 1-4 interactions: fudge = 0.5 +84: Generating 1-4 interactions: fudge = 0.5 84: 84: Generated 330891 of the 330891 1-4 parameter combinations 84: @@ -315013,24 +313955,24 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: -84: There were 4 NOTEs 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. 84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm 84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: +84: There were 4 NOTEs 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -315049,22 +313991,22 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.5%. -84: The balanceable part of the MD step is 39%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.0%. +84: Average load imbalance: 1.6%. +84: The balanceable part of the MD step is 45%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.7%. 84: 84: -84: NOTE: 61 % of the run time was spent communicating energies, +84: NOTE: 45 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.074 0.043 172.6 +84: Time: 0.010 0.005 197.3 84: (ns/day) (hour/ns) -84: Performance: 34.262 0.700 +84: Performance: 304.678 0.079 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file +84: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315089,14 +314031,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -315105,8 +314039,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -315125,18 +314067,18 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.5%. -84: The balanceable part of the MD step is 6%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.1%. +84: Average load imbalance: 2.1%. +84: The balanceable part of the MD step is 43%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.9%. 84: 84: -84: NOTE: 42 % of the run time was spent communicating energies, +84: NOTE: 48 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.093 0.047 199.3 +84: Time: 0.020 0.010 198.8 84: (ns/day) (hour/ns) -84: Performance: 31.372 0.765 +84: Performance: 144.226 0.166 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -315165,14 +314107,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -315181,8 +314115,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -315200,19 +314142,19 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 16.4%. -84: The balanceable part of the MD step is 12%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 2.1%. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 2.2%. +84: The balanceable part of the MD step is 43%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.0%. 84: 84: -84: NOTE: 46 % of the run time was spent communicating energies, +84: NOTE: 47 % of the run time was spent communicating energies, 84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.106 0.054 195.9 +84: Time: 0.020 0.010 198.1 84: (ns/day) (hour/ns) -84: Performance: 27.019 0.888 +84: Performance: 147.075 0.163 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file @@ -315241,14 +314183,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -315258,7 +314192,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -315277,22 +314219,23 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.5%. -84: The balanceable part of the MD step is 4%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.1%. +84: Average load imbalance: 1.4%. +84: The balanceable part of the MD step is 43%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: -84: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +84: NOTE: 46 % of the run time was spent communicating energies, +84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.145 0.087 167.9 +84: Time: 0.013 0.007 196.8 84: (ns/day) (hour/ns) -84: Performance: 16.973 1.414 +84: Performance: 224.950 0.107 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_2.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (7938 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/2 (1159 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: @@ -315329,7 +314272,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315346,13 +314289,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 11 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.101 0.051 198.6 +84: Time: 0.014 0.007 197.2 84: (ns/day) (hour/ns) -84: Performance: 28.882 0.831 +84: Performance: 213.110 0.113 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315371,14 +314311,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315388,7 +314320,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315406,14 +314346,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.052 0.026 198.7 +84: Time: 0.010 0.005 197.5 84: (ns/day) (hour/ns) -84: Performance: 55.731 0.431 +84: Performance: 290.224 0.083 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315433,14 +314373,6 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315456,7 +314388,15 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315473,18 +314413,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 7 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.023 0.012 190.3 +84: Time: 0.016 0.008 198.4 84: (ns/day) (hour/ns) -84: Performance: 120.525 0.199 +84: Performance: 178.550 0.134 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file +84: Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315503,16 +314440,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315528,7 +314455,17 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315545,14 +314482,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 0 % of the run time was spent in domain decomposition, -84: 12 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.068 0.034 199.2 +84: Time: 0.013 0.007 198.0 84: (ns/day) (hour/ns) -84: Performance: 43.148 0.556 +84: Performance: 221.895 0.108 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file @@ -315576,6 +314509,16 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -315591,17 +314534,7 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315618,17 +314551,14 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 18 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.078 0.049 159.6 +84: Time: 0.014 0.007 196.8 84: (ns/day) (hour/ns) -84: Performance: 29.944 0.801 +84: Performance: 213.705 0.112 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315673,7 +314603,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315690,18 +314620,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 27 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.099 0.056 178.3 +84: Time: 0.013 0.007 197.0 84: (ns/day) (hour/ns) -84: Performance: 26.360 0.910 +84: Performance: 223.599 0.107 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_3.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (6657 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/3 (1159 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: @@ -315721,14 +314648,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315738,7 +314657,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315755,13 +314682,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 18 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.148 0.074 199.2 +84: Time: 0.014 0.007 197.3 84: (ns/day) (hour/ns) -84: Performance: 19.827 1.210 +84: Performance: 201.630 0.119 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -315780,14 +314704,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315797,7 +314713,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315814,14 +314738,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 72 % of the run time was spent in domain decomposition, -84: 0 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.179 0.089 199.7 +84: Time: 0.012 0.006 196.3 84: (ns/day) (hour/ns) -84: Performance: 16.430 1.461 +84: Performance: 246.178 0.097 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -315844,14 +314764,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315860,8 +314772,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315878,19 +314798,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 73 % of the run time was spent in domain decomposition, -84: 0 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.268 0.134 199.7 +84: Time: 0.011 0.005 197.5 84: (ns/day) (hour/ns) -84: Performance: 10.955 2.191 +84: Performance: 273.482 0.088 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file +84: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file +84: Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -315926,7 +314842,7 @@ 84: There were 3 NOTEs 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -315943,13 +314859,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 19 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.139 0.076 184.1 +84: Time: 0.013 0.007 197.9 84: (ns/day) (hour/ns) -84: Performance: 19.426 1.235 +84: Performance: 225.324 0.107 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -315973,14 +314886,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -315989,8 +314894,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316007,13 +314920,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 38 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.152 0.090 168.6 +84: Time: 0.029 0.014 199.1 84: (ns/day) (hour/ns) -84: Performance: 16.272 1.475 +84: Performance: 101.583 0.236 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file @@ -316045,8 +314955,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316054,7 +314962,9 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316071,19 +314981,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 0 % of the run time was spent in domain decomposition, -84: 23 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.090 0.046 197.3 +84: Time: 0.013 0.006 197.9 84: (ns/day) (hour/ns) -84: Performance: 32.240 0.744 +84: Performance: 230.738 0.104 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_4.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (12186 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/4 (1160 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: @@ -316111,8 +315017,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316120,7 +315024,9 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316137,13 +315043,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 34 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.174 0.107 162.7 +84: Time: 0.017 0.008 197.8 84: (ns/day) (hour/ns) -84: Performance: 13.745 1.746 +84: Performance: 175.463 0.137 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316162,14 +315065,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -316178,8 +315073,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316197,14 +315100,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.119 0.074 162.1 +84: Time: 0.010 0.005 197.4 84: (ns/day) (hour/ns) -84: Performance: 19.933 1.204 +84: Performance: 303.380 0.079 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file +84: Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316222,6 +315125,12 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316230,16 +315139,10 @@ 84: 84: There were 3 NOTEs 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316256,17 +315159,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 24 % of the run time was spent in domain decomposition, -84: 0 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: -84: NOTE: 19 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.120 0.074 162.7 +84: Time: 0.016 0.008 198.5 84: (ns/day) (hour/ns) -84: Performance: 19.887 1.207 +84: Performance: 178.462 0.134 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -316304,10 +315200,10 @@ 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316324,13 +315220,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 35 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.111 0.060 186.6 +84: Time: 0.012 0.006 197.1 84: (ns/day) (hour/ns) -84: Performance: 24.666 0.973 +84: Performance: 238.843 0.100 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -316354,14 +315247,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -316370,8 +315255,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316388,13 +315281,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 28 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.268 0.134 199.8 +84: Time: 0.013 0.007 198.1 84: (ns/day) (hour/ns) -84: Performance: 10.953 2.191 +84: Performance: 222.328 0.108 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file @@ -316418,14 +315308,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -316435,7 +315317,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316452,18 +315342,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 12 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.110 0.055 199.5 +84: Time: 0.015 0.008 197.4 84: (ns/day) (hour/ns) -84: Performance: 26.661 0.900 +84: Performance: 193.592 0.124 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_5.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (13617 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/5 (1155 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: @@ -316500,7 +315387,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316517,13 +315404,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 42 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.132 0.068 195.3 +84: Time: 0.013 0.007 198.3 84: (ns/day) (hour/ns) -84: Performance: 21.651 1.109 +84: Performance: 222.802 0.108 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316559,7 +315443,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316576,18 +315460,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 26 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.318 0.179 177.8 +84: Time: 0.008 0.004 197.4 84: (ns/day) (hour/ns) -84: Performance: 8.220 2.920 +84: Performance: 358.268 0.067 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 0 time 0.000 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 16 time 0.016 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -316605,12 +315486,22 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 4. @@ -316620,17 +315511,7 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316647,17 +315528,14 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 14 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.147 0.073 199.4 +84: Time: 0.013 0.007 198.4 84: (ns/day) (hour/ns) -84: Performance: 19.985 1.201 +84: Performance: 220.988 0.109 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file +84: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316677,6 +315555,16 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316692,17 +315580,7 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316719,13 +315597,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 19 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.150 0.075 199.2 +84: Time: 0.013 0.006 198.3 84: (ns/day) (hour/ns) -84: Performance: 19.518 1.230 +84: Performance: 228.581 0.105 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -316749,6 +315624,16 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316764,17 +315649,7 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316791,13 +315666,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 24 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.150 0.075 199.3 +84: Time: 0.015 0.008 198.6 84: (ns/day) (hour/ns) -84: Performance: 19.478 1.232 +84: Performance: 194.534 0.123 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file @@ -316821,6 +315693,16 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -316836,17 +315718,7 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316864,14 +315736,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.095 0.048 198.8 +84: Time: 0.013 0.006 198.3 84: (ns/day) (hour/ns) -84: Performance: 30.841 0.778 +84: Performance: 230.466 0.104 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_6.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (12625 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/6 (1146 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: @@ -316891,14 +315763,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -316908,7 +315772,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316926,9 +315798,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 2.086 1.067 195.5 +84: Time: 0.014 0.007 198.3 84: (ns/day) (hour/ns) -84: Performance: 1.377 17.430 +84: Performance: 215.135 0.112 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -316947,14 +315819,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -316964,7 +315828,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -316982,14 +315854,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 2.502 1.373 182.2 +84: Time: 0.010 0.005 197.6 84: (ns/day) (hour/ns) -84: Performance: 1.070 22.432 +84: Performance: 299.800 0.080 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +84: Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317024,7 +315896,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317042,14 +315914,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 1.946 0.973 200.0 +84: Time: 0.010 0.005 197.6 84: (ns/day) (hour/ns) -84: Performance: 1.509 15.905 -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Performance: 283.135 0.085 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file +84: Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317074,8 +315946,6 @@ 84: 84: 84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -317085,7 +315955,9 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317102,13 +315974,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 24 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.404 0.202 199.8 +84: Time: 0.017 0.009 197.9 84: (ns/day) (hour/ns) -84: Performance: 7.256 3.308 +84: Performance: 167.294 0.143 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -317132,14 +316001,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -317149,7 +316010,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317166,13 +316035,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 30 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.193 0.110 174.9 +84: Time: 0.018 0.009 198.7 84: (ns/day) (hour/ns) -84: Performance: 13.303 1.804 +84: Performance: 160.618 0.149 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file @@ -317196,14 +316062,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -317213,7 +316071,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317229,19 +316095,16 @@ 84: 16 steps, 0.0 ps. 84: 84: Writing final coordinates. -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: -84: NOTE: 21 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.154 0.093 165.8 +84: Time: 0.018 0.009 198.6 84: (ns/day) (hour/ns) -84: Performance: 15.856 1.514 +84: Performance: 165.283 0.145 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_7.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (16904 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/7 (1152 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: @@ -317261,14 +316124,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -317278,7 +316133,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317295,14 +316158,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 52 % of the run time was spent in domain decomposition, -84: 0 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.223 0.112 199.7 +84: Time: 0.014 0.007 198.4 84: (ns/day) (hour/ns) -84: Performance: 13.136 1.827 +84: Performance: 214.808 0.112 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317327,8 +316186,6 @@ 84: 84: 84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -317338,7 +316195,9 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317356,14 +316215,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.057 0.029 199.1 +84: Time: 0.014 0.007 197.7 84: (ns/day) (hour/ns) -84: Performance: 51.345 0.467 +84: Performance: 202.768 0.118 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317389,6 +316248,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317396,9 +316257,7 @@ 84: 84: 84: There were 3 NOTEs -84: -84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317416,14 +316275,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.068 0.034 198.8 +84: Time: 0.010 0.005 197.8 84: (ns/day) (hour/ns) -84: Performance: 43.089 0.557 +84: Performance: 283.728 0.085 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file +84: Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317456,10 +316315,10 @@ 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317476,17 +316335,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 32 % of the run time was spent in domain decomposition, -84: 0 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) -84: -84: NOTE: 23 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.108 0.054 199.2 +84: Time: 0.016 0.008 198.2 84: (ns/day) (hour/ns) -84: Performance: 26.983 0.889 +84: Performance: 187.164 0.128 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -317518,16 +316370,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: This run will generate roughly 0 Mb of data +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317544,13 +316396,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 31 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.145 0.073 198.6 +84: Time: 0.015 0.008 197.4 84: (ns/day) (hour/ns) -84: Performance: 20.070 1.196 +84: Performance: 192.401 0.125 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file @@ -317574,6 +316423,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -317582,16 +316439,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -317608,18 +316457,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 16 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.548 0.274 199.9 +84: Time: 0.014 0.007 197.6 84: (ns/day) (hour/ns) -84: Performance: 5.356 4.481 +84: Performance: 204.606 0.117 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_8.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (9631 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/8 (1140 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: @@ -317644,14 +316490,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -317661,7 +316499,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -317680,18 +316526,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.6%. -84: The balanceable part of the MD step is 6%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.1%. -84: +84: Average load imbalance: 1.0%. +84: The balanceable part of the MD step is 60%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: -84: NOTE: 19 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.156 0.078 199.0 +84: Time: 0.017 0.008 196.6 84: (ns/day) (hour/ns) -84: Performance: 18.743 1.280 +84: Performance: 172.958 0.139 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -317732,7 +316575,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -317752,17 +316595,14 @@ 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. 84: Average load imbalance: 0.7%. -84: The balanceable part of the MD step is 3%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.0%. -84: +84: The balanceable part of the MD step is 56%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: -84: NOTE: 35 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.142 0.071 198.5 +84: Time: 0.014 0.007 196.1 84: (ns/day) (hour/ns) -84: Performance: 20.586 1.166 +84: Performance: 202.142 0.119 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -317796,16 +316636,6 @@ 84: 84: 84: -84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -84: COM removal frequency is set to (5). -84: Other settings require a global communication frequency of 4. -84: Note that this will require additional global communication steps, -84: which will reduce performance when using multiple ranks. -84: Consider setting nstcomm to a multiple of 4. -84: -84: -84: There were 5 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -317815,7 +316645,17 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +84: COM removal frequency is set to (5). +84: Other settings require a global communication frequency of 4. +84: Note that this will require additional global communication steps, +84: which will reduce performance when using multiple ranks. +84: Consider setting nstcomm to a multiple of 4. +84: +84: +84: There were 5 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -317834,23 +316674,20 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.5%. -84: The balanceable part of the MD step is 4%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.0%. -84: +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 48%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: -84: NOTE: 35 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.171 0.086 198.5 +84: Time: 0.016 0.008 196.5 84: (ns/day) (hour/ns) -84: Performance: 17.090 1.404 +84: Performance: 175.096 0.137 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file +84: Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file +84: Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 0 time 0.000 Last energy frame read 4 time 0.016 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -317880,16 +316717,6 @@ 84: 84: 84: -84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: -84: COM removal frequency is set to (5). -84: Other settings require a global communication frequency of 100. -84: Note that this will require additional global communication steps, -84: which will reduce performance when using multiple ranks. -84: Consider setting nstcomm to a multiple of 100. -84: -84: -84: There were 5 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -317899,7 +316726,17 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: +84: COM removal frequency is set to (5). +84: Other settings require a global communication frequency of 100. +84: Note that this will require additional global communication steps, +84: which will reduce performance when using multiple ranks. +84: Consider setting nstcomm to a multiple of 100. +84: +84: +84: There were 5 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -317918,18 +316755,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 0.6%. -84: The balanceable part of the MD step is 6%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.0%. +84: Average load imbalance: 2.9%. +84: The balanceable part of the MD step is 50%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.5%. 84: 84: -84: NOTE: 10 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.136 0.069 198.8 +84: Time: 0.017 0.009 196.4 84: (ns/day) (hour/ns) -84: Performance: 21.422 1.120 +84: Performance: 166.726 0.144 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -317958,6 +316792,11 @@ 84: determining the Verlet buffer size 84: 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -317973,17 +316812,12 @@ 84: 84: 84: There were 5 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: 84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -318002,15 +316836,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 3.1%. -84: The balanceable part of the MD step is 39%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.2%. +84: Average load imbalance: 1.2%. +84: The balanceable part of the MD step is 49%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.156 0.078 199.0 +84: Time: 0.016 0.008 196.9 84: (ns/day) (hour/ns) -84: Performance: 18.792 1.277 +84: Performance: 180.530 0.133 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file @@ -318047,8 +316881,6 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -318064,7 +316896,9 @@ 84: 84: 84: There were 5 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -318083,23 +316917,20 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.7%. -84: The balanceable part of the MD step is 47%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.8%. -84: +84: Average load imbalance: 1.4%. +84: The balanceable part of the MD step is 49%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.7%. 84: -84: NOTE: 16 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.180 0.091 198.5 +84: Time: 0.015 0.008 196.1 84: (ns/day) (hour/ns) -84: Performance: 16.165 1.485 +84: Performance: 193.766 0.124 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_9.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (12738 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/9 (1140 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: @@ -318126,22 +316957,22 @@ 84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: -84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: -84: This run will generate roughly 0 Mb of data -84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.773 nm, buffer size 0.073 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: +84: This run will generate roughly 0 Mb of data +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -318160,15 +316991,15 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.6%. -84: The balanceable part of the MD step is 11%, load imbalance is computed from this. +84: Average load imbalance: 0.4%. +84: The balanceable part of the MD step is 58%, load imbalance is computed from this. 84: Part of the total run time spent waiting due to load imbalance: 0.2%. 84: 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.098 0.050 198.6 +84: Time: 0.017 0.009 196.7 84: (ns/day) (hour/ns) -84: Performance: 29.643 0.810 +84: Performance: 167.328 0.143 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318209,7 +317040,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -318228,27 +317059,20 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 2.1%. -84: The balanceable part of the MD step is 54%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 1.1%. -84: -84: -84: NOTE: 19 % of the run time was spent in domain decomposition, -84: 0 % of the run time was spent in pair search, -84: you might want to increase nstlist (this has no effect on accuracy) +84: Average load imbalance: 3.3%. +84: The balanceable part of the MD step is 58%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 1.9%. 84: -84: NOTE: 12 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.134 0.068 198.3 +84: Time: 0.015 0.008 196.7 84: (ns/day) (hour/ns) -84: Performance: 21.659 1.108 +84: Performance: 191.403 0.125 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 2 time 0.002 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 2 time 0.002 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318288,7 +317112,7 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -318306,29 +317130,21 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 83.6%. -84: The balanceable part of the MD step is 11%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 9.4%. -84: -84: NOTE: 9.4 % of the available CPU time was lost due to load imbalance -84: in the domain decomposition. -84: You can consider manually changing the decomposition (option -dd); -84: e.g. by using fewer domains along the box dimension in which there is -84: considerable inhomogeneity in the simulated system. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 0.9%. +84: The balanceable part of the MD step is 57%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.5%. 84: -84: NOTE: 40 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.253 0.140 180.8 +84: Time: 0.013 0.007 196.6 84: (ns/day) (hour/ns) -84: Performance: 10.515 2.282 +84: Performance: 219.024 0.110 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 0 time 0.000 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318369,7 +317185,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -318388,22 +317204,19 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.1%. -84: The balanceable part of the MD step is 53%, load imbalance is computed from this. +84: Average load imbalance: 1.0%. +84: The balanceable part of the MD step is 54%, load imbalance is computed from this. 84: Part of the total run time spent waiting due to load imbalance: 0.6%. 84: 84: -84: NOTE: 31 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.212 0.107 198.8 +84: Time: 0.016 0.008 197.2 84: (ns/day) (hour/ns) -84: Performance: 13.761 1.744 +84: Performance: 180.854 0.133 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318428,14 +317241,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -318444,8 +317249,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -318463,24 +317276,16 @@ 84: 84: 84: Dynamic load balancing report: -84: DLB got disabled because it was unsuitable to use. -84: Average load imbalance: 87.3%. -84: The balanceable part of the MD step is 12%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 10.7%. -84: -84: NOTE: 10.7 % of the available CPU time was lost due to load imbalance -84: in the domain decomposition. -84: You can consider manually changing the decomposition (option -dd); -84: e.g. by using fewer domains along the box dimension in which there is -84: considerable inhomogeneity in the simulated system. +84: DLB was off during the run due to low measured imbalance. +84: Average load imbalance: 0.8%. +84: The balanceable part of the MD step is 53%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: -84: NOTE: 43 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.428 0.248 172.7 +84: Time: 0.017 0.009 197.0 84: (ns/day) (hour/ns) -84: Performance: 5.927 4.049 +84: Performance: 165.978 0.145 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file @@ -318509,14 +317314,6 @@ 84: determining the Verlet buffer size 84: 84: -84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 4 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 398.997 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.779 nm, buffer size 0.079 nm @@ -318526,7 +317323,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 4 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Can not increase nstlist because an NVE ensemble is used 84: Using 2 MPI processes @@ -318545,23 +317350,20 @@ 84: 84: Dynamic load balancing report: 84: DLB was off during the run due to low measured imbalance. -84: Average load imbalance: 1.9%. -84: The balanceable part of the MD step is 2%, load imbalance is computed from this. -84: Part of the total run time spent waiting due to load imbalance: 0.0%. -84: +84: Average load imbalance: 0.8%. +84: The balanceable part of the MD step is 53%, load imbalance is computed from this. +84: Part of the total run time spent waiting due to load imbalance: 0.4%. 84: -84: NOTE: 20 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.372 0.187 199.3 +84: Time: 0.016 0.008 196.6 84: (ns/day) (hour/ns) -84: Performance: 7.861 3.053 +84: Performance: 178.589 0.134 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_10.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (12728 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/10 (1139 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: @@ -318581,14 +317383,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -318597,8 +317391,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -318615,13 +317417,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 11 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.376 0.189 199.5 +84: Time: 0.022 0.011 197.8 84: (ns/day) (hour/ns) -84: Performance: 7.787 3.082 +84: Performance: 131.779 0.182 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -318640,14 +317439,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -318657,7 +317448,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -318674,18 +317473,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 26 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.396 0.199 199.2 +84: Time: 0.015 0.007 196.2 84: (ns/day) (hour/ns) -84: Performance: 7.381 3.251 +84: Performance: 197.727 0.121 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file +84: Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 13 time 0.013 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 6 time 0.006 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318728,7 +317524,7 @@ 84: 84: 84: There were 4 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -318746,14 +317542,14 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.175 0.088 199.2 +84: Time: 0.015 0.008 197.0 84: (ns/day) (hour/ns) -84: Performance: 16.743 1.433 +84: Performance: 193.720 0.124 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 +84: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -318772,6 +317568,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -318788,16 +317592,8 @@ 84: 84: There were 4 NOTEs 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -318815,9 +317611,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.117 0.059 197.8 +84: Time: 0.018 0.009 196.6 84: (ns/day) (hour/ns) -84: Performance: 24.756 0.969 +84: Performance: 164.748 0.146 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -318841,12 +317637,21 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: +84: Note that mdrun will redetermine rlist based on the actual pair-list setup +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: 84: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: COM removal frequency is set to (5). 84: Other settings require a global communication frequency of 2. @@ -318856,17 +317661,8 @@ 84: 84: 84: There were 4 NOTEs -84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: -84: Note that mdrun will redetermine rlist based on the actual pair-list setup -84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -318883,13 +317679,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 12 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.236 0.119 198.8 +84: Time: 0.029 0.015 198.2 84: (ns/day) (hour/ns) -84: Performance: 12.349 1.943 +84: Performance: 99.613 0.241 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file @@ -318913,6 +317706,12 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +84: +84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm +84: +84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm +84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. @@ -318929,16 +317728,10 @@ 84: 84: There were 4 NOTEs 84: -84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -84: -84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm -84: -84: Set rlist, assuming 4x4 atom pair-list, to 0.762 nm, buffer size 0.062 nm -84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -318955,18 +317748,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 32 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.236 0.127 185.9 +84: Time: 0.052 0.026 198.6 84: (ns/day) (hour/ns) -84: Performance: 11.577 2.073 +84: Performance: 56.626 0.424 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_11.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (13392 ms) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/11 (1171 ms) 84: [ RUN ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: @@ -318986,6 +317776,14 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -318994,16 +317792,8 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: 84: This run will generate roughly 0 Mb of data -84: -84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -319020,13 +317810,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 31 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.336 0.168 199.3 +84: Time: 0.018 0.009 197.0 84: (ns/day) (hour/ns) -84: Performance: 8.718 2.753 +84: Performance: 161.215 0.149 84: 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319045,14 +317832,6 @@ 84: Excluding 2 bonded neighbours molecule type 'SOL' 84: Number of degrees of freedom in T-Coupling group System is 27.00 84: -84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: -84: You are using a plain Coulomb cut-off, which might produce artifacts. -84: You might want to consider using PME electrostatics. -84: -84: -84: -84: There were 3 NOTEs -84: 84: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 84: 84: Calculated rlist for 1x1 atom pair-list as 0.768 nm, buffer size 0.068 nm @@ -319062,7 +317841,15 @@ 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: 84: This run will generate roughly 0 Mb of data -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: +84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: +84: You are using a plain Coulomb cut-off, which might produce artifacts. +84: You might want to consider using PME electrostatics. +84: +84: +84: +84: There were 3 NOTEs +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -319079,18 +317866,15 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 24 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.238 0.120 198.7 +84: Time: 0.014 0.007 196.1 84: (ns/day) (hour/ns) -84: Performance: 12.256 1.958 +84: Performance: 203.122 0.118 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 16 time 0.016 Last energy frame read 16 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 84: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -319125,7 +317909,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -319142,17 +317926,14 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 33 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.283 0.142 199.3 +84: Time: 0.013 0.006 195.6 84: (ns/day) (hour/ns) -84: Performance: 10.350 2.319 +84: Performance: 226.513 0.106 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file -84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file +84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file +84: Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Reading energy frame 0 time 0.000 Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.004 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 2 time 0.008 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 3 time 0.012 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 4 time 0.016 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Last energy frame read 4 time 0.016 84: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -319180,16 +317961,16 @@ 84: 84: Note that mdrun will redetermine rlist based on the actual pair-list setup 84: -84: This run will generate roughly 0 Mb of data -84: 84: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_input.mdp]: 84: You are using a plain Coulomb cut-off, which might produce artifacts. 84: You might want to consider using PME electrostatics. 84: 84: 84: +84: This run will generate roughly 0 Mb of data +84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -319207,9 +317988,9 @@ 84: Writing final coordinates. 84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.368 0.184 199.6 +84: Time: 0.016 0.008 196.4 84: (ns/day) (hour/ns) -84: Performance: 7.965 3.013 +84: Performance: 185.328 0.129 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -319250,7 +318031,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -319267,13 +318048,10 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 19 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.325 0.163 199.5 +84: Time: 0.015 0.008 196.3 84: (ns/day) (hour/ns) -84: Performance: 9.022 2.660 +84: Performance: 186.651 0.129 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file @@ -319314,7 +318092,7 @@ 84: 84: 84: There were 3 NOTEs -84: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +84: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 84: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 84: Changing nstlist from 8 to 20, rlist from 0.762 to 0.876 84: @@ -319331,24 +318109,21 @@ 84: 84: Writing final coordinates. 84: -84: NOTE: 10 % of the run time was spent communicating energies, -84: you might want to increase some nst* mdp options -84: 84: Core t (s) Wall t (s) (%) -84: Time: 0.357 0.179 199.2 +84: Time: 0.019 0.010 196.9 84: (ns/day) (hour/ns) -84: Performance: 8.197 2.928 +84: Performance: 151.930 0.158 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12_reference.edr as single precision energy file 84: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PropagatorsWithConstraints_PeriodicActionsTest_PeriodicActionsAgreeWithReference_12.edr as single precision energy file -84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (12675 ms) -84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (160491 ms total) +84: [ OK ] PropagatorsWithConstraints/PeriodicActionsTest.PeriodicActionsAgreeWithReference/12 (1140 ms) +84: [----------] 13 tests from PropagatorsWithConstraints/PeriodicActionsTest (15110 ms total) 84: 84: [----------] Global test environment tear-down -84: [==========] 13 tests from 1 test suite ran. (160878 ms total) +84: [==========] 13 tests from 1 test suite ran. (15158 ms total) 84: [ PASSED ] 13 tests. -84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ...... Passed 162.26 sec +84/91 Test #84: MdrunCoordinationConstraintsTests2Ranks ...... Passed 15.52 sec test 85 Start 85: MdrunFEPTests @@ -319389,7 +318164,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -319403,7 +318178,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -856838209 +85: Setting the LD random seed to -21102597 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -319441,15 +318216,13 @@ 85: 85: Writing final coordinates. 85: -85: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. -85: 85: Core t (s) Wall t (s) (%) -85: Time: 16.081 8.041 200.0 +85: Time: 0.060 0.030 199.7 85: (ns/day) (hour/ns) -85: Performance: 0.226 106.356 +85: Performance: 60.445 0.397 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s_energy.edr as single precision energy file 85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 trr version: GMX_trn_file (single precision) -85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (9893 ms) +85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_coul_s (247 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwsequential_vdw/grompp.mdp, line 148]: @@ -319481,7 +318254,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -319495,7 +318268,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -1026 +85: Setting the LD random seed to -16782401 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -319534,11 +318307,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.985 0.493 199.9 +85: Time: 0.056 0.028 199.6 85: (ns/day) (hour/ns) -85: Performance: 3.684 6.515 +85: Performance: 64.935 0.370 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (1345 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwsequential_vdw_s (109 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether/grompp.mdp, line 147]: @@ -319578,7 +318351,7 @@ 85: There were 4 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -319592,7 +318365,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -604694565 +85: Setting the LD random seed to -403202721 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -319631,11 +318404,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.654 0.327 199.9 +85: Time: 0.050 0.025 199.6 85: (ns/day) (hour/ns) -85: Performance: 5.544 4.329 +85: Performance: 72.229 0.332 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (819 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_s (107 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-net-charge/grompp.mdp, line 147]: @@ -319674,7 +318447,7 @@ 85: neutralize your system with counter ions, possibly in combination with a 85: physiological salt concentration. 85: -85: Setting the LD random seed to -185094149 +85: Setting the LD random seed to -78453321 85: 85: Generated 171 of the 171 non-bonded parameter combinations 85: @@ -319719,7 +318492,7 @@ 85: There were 5 NOTEs 85: 85: There were 2 WARNINGs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 50, rlist from 1.004 to 1.101 85: @@ -319758,11 +318531,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.339 0.669 199.9 +85: Time: 0.049 0.025 199.6 85: (ns/day) (hour/ns) -85: Performance: 2.710 8.855 +85: Performance: 73.924 0.325 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_net_charge_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (1716 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_net_charge_s (198 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/coulandvdwtogether-decouple-counter-charge/grompp.mdp, line 147]: @@ -319801,7 +318574,7 @@ 85: neutralize your system with counter ions, possibly in combination with a 85: physiological salt concentration. 85: -85: Setting the LD random seed to -57671697 +85: Setting the LD random seed to -2768897 85: 85: Generated 190 of the 190 non-bonded parameter combinations 85: @@ -319850,7 +318623,7 @@ 85: There were 5 NOTEs 85: 85: There were 2 WARNINGs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 50, rlist from 1.004 to 1.102 85: @@ -319889,11 +318662,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.540 0.270 199.9 +85: Time: 0.049 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 6.715 3.574 +85: Performance: 74.664 0.321 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_decouple_counter_charge_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (371 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/coulandvdwtogether_decouple_counter_charge_s (39 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/expanded/grompp.mdp, line 171]: @@ -319930,7 +318703,7 @@ 85: There were 4 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -319944,7 +318717,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 100 steps, 0.1 ps. -85: Setting the LD random seed to -16057893 +85: Setting the LD random seed to -67256449 85: 85: Generated 153 of the 153 non-bonded parameter combinations 85: @@ -319982,14 +318755,12 @@ 85: 85: Writing final coordinates. 85: -85: WARNING: A total of 0.000000 CPU cycles was recorded, so mdrun cannot print a time accounting -85: 85: Core t (s) Wall t (s) (%) -85: Time: 4.003 2.002 200.0 +85: Time: 0.219 0.110 199.9 85: (ns/day) (hour/ns) -85: Performance: 4.360 5.505 +85: Performance: 79.678 0.301 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (2355 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Reading energy frame 30 time 0.030 Reading energy frame 40 time 0.040 Reading energy frame 50 time 0.050 Reading energy frame 60 time 0.060 Reading energy frame 70 time 0.070 Reading energy frame 80 time 0.080 Reading energy frame 90 time 0.090 Reading energy frame 100 time 0.100 Last energy frame read 100 time 0.100 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/expanded_s (193 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative/grompp.mdp]: @@ -320056,7 +318827,7 @@ 85: There were 2 NOTEs 85: 85: There were 11 WARNINGs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -320070,7 +318841,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -1617170681 +85: Setting the LD random seed to -393737 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -320107,11 +318878,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.686 0.843 200.0 +85: Time: 0.078 0.039 199.7 85: (ns/day) (hour/ns) -85: Performance: 2.152 11.152 +85: Performance: 46.428 0.517 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (1468 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_s (120 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/relative-position-restraints/grompp.mdp]: @@ -320184,7 +318955,7 @@ 85: There were 3 NOTEs 85: 85: There were 11 WARNINGs -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -320198,7 +318969,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 1974987895 +85: Setting the LD random seed to -872434841 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -320235,11 +319006,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.867 0.934 199.9 +85: Time: 0.078 0.039 199.7 85: (ns/day) (hour/ns) -85: Performance: 1.943 12.350 +85: Performance: 46.430 0.517 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (1540 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/relative_position_restraints_s (121 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/restraints/grompp.mdp]: @@ -320266,7 +319037,7 @@ 85: There were 2 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -320280,7 +319051,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -572006401 +85: Setting the LD random seed to -974194753 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -320317,11 +319088,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.591 0.296 199.8 +85: Time: 0.048 0.024 199.6 85: (ns/day) (hour/ns) -85: Performance: 6.134 3.913 +85: Performance: 75.073 0.320 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (947 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/restraints_s (104 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s 85: 85: WARNING 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/simtemp/grompp.mdp]: @@ -320342,7 +319113,7 @@ 85: There was 1 NOTE 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -320360,11 +319131,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.800 0.400 199.9 +85: Time: 0.017 0.009 198.7 85: (ns/day) (hour/ns) -85: Performance: 4.536 5.291 +85: Performance: 207.990 0.115 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to 1073741269 +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 Setting the LD random seed to -1147678729 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -320397,7 +319168,7 @@ 85: Estimate for the relative computational load of the PME mesh part: 0.88 85: 85: This run will generate roughly 0 Mb of data -85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (1157 ms) +85: [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/simtemp_s (88 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/transformAtoB/grompp.mdp]: @@ -320432,7 +319203,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -320446,7 +319217,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to -4325449 +85: Setting the LD random seed to 783809471 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -320483,11 +319254,11 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 1.448 0.724 200.0 +85: Time: 0.055 0.028 199.8 85: (ns/day) (hour/ns) -85: Performance: 2.505 9.580 +85: Performance: 65.640 0.366 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (1547 ms) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/transformAtoB_s (109 ms) 85: [ RUN ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s 85: 85: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/freeenergy/vdwalone/grompp.mdp]: @@ -320522,7 +319293,7 @@ 85: There were 3 NOTEs 85: 85: There was 1 WARNING -85: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +85: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 85: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_sim.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 85: Changing nstlist from 10 to 100, rlist from 1 to 1 85: @@ -320536,7 +319307,7 @@ 85: Consider using -pin on (and -pinoffset in case you run multiple jobs). 85: starting mdrun 'AA' 85: 20 steps, 0.0 ps. -85: Setting the LD random seed to 1068481523 +85: Setting the LD random seed to -93454465 85: 85: Generated 136 of the 136 non-bonded parameter combinations 85: @@ -320573,17 +319344,17 @@ 85: Writing final coordinates. 85: 85: Core t (s) Wall t (s) (%) -85: Time: 0.749 0.374 199.9 +85: Time: 0.035 0.018 199.7 85: (ns/day) (hour/ns) -85: Performance: 4.846 4.952 +85: Performance: 103.050 0.233 85: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/EquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s_energy.edr as single precision energy file -85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (1118 ms) -85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (24291 ms total) +85: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.001 Reading energy frame 2 time 0.002 Reading energy frame 3 time 0.003 Reading energy frame 4 time 0.004 Reading energy frame 5 time 0.005 Reading energy frame 6 time 0.006 Reading energy frame 7 time 0.007 Reading energy frame 8 time 0.008 Reading energy frame 9 time 0.009 Reading energy frame 10 time 0.010 Reading energy frame 11 time 0.011 Reading energy frame 12 time 0.012 Reading energy frame 13 time 0.013 Reading energy frame 14 time 0.014 Reading energy frame 15 time 0.015 Reading energy frame 16 time 0.016 Reading energy frame 17 time 0.017 Reading energy frame 18 time 0.018 Reading energy frame 19 time 0.019 Reading energy frame 20 time 0.020 Last energy frame read 20 time 0.020 [ OK ] EquivalentToReference/FreeEnergyReferenceTest.WithinTolerances/vdwalone_s (97 ms) +85: [----------] 12 tests from EquivalentToReference/FreeEnergyReferenceTest (1539 ms total) 85: 85: [----------] Global test environment tear-down -85: [==========] 12 tests from 1 test suite ran. (24550 ms total) +85: [==========] 12 tests from 1 test suite ran. (1574 ms total) 85: [ PASSED ] 12 tests. -85/91 Test #85: MdrunFEPTests ................................ Passed 25.45 sec +85/91 Test #85: MdrunFEPTests ................................ Passed 1.87 sec test 86 Start 86: MdrunPullTests @@ -320609,7 +319380,7 @@ 86: 2 3 5 0.575 nm 0.600 nm 86: 86: There was 1 NOTE -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -320641,11 +319412,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.646 0.323 199.9 +86: Time: 0.034 0.017 199.5 86: (ns/day) (hour/ns) -86: Performance: 5.611 4.277 +86: Performance: 105.910 0.227 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_0.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (2453 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/0 (229 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/1 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -320662,7 +319433,7 @@ 86: 2 3 5 0.301 nm 0.400 nm 86: 86: There was 1 NOTE -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -320694,11 +319465,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.302 0.151 199.8 +86: Time: 0.033 0.017 199.5 86: (ns/day) (hour/ns) -86: Performance: 12.001 2.000 +86: Performance: 109.175 0.220 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_1.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (1512 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/1 (212 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/2 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -320718,7 +319489,7 @@ 86: 3 3 8 0.331 nm 0.400 nm 86: 86: There was 1 NOTE -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -320750,11 +319521,11 @@ 86: Writing final coordinates. 86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.546 0.273 199.9 +86: Time: 0.033 0.016 199.4 86: (ns/day) (hour/ns) -86: Performance: 6.646 3.611 +86: Performance: 110.126 0.218 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_2.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (2499 ms) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/2 (200 ms) 86: [ RUN ] PullTest/PullIntegrationTest.WithinTolerances/3 86: Generating 1-4 interactions: fudge = 0.5 86: Pull group 1 'r_1' has 3 atoms @@ -320773,7 +319544,7 @@ 86: 2 3 5 0.050 nm 0.000 nm 86: 86: There was 1 NOTE -86: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +86: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 86: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 86: Can not increase nstlist because an NVE ensemble is used 86: Using 1 MPI process @@ -320804,21 +319575,18 @@ 86: 86: Writing final coordinates. 86: -86: NOTE: 17 % of the run time was spent in pair search, -86: you might want to increase nstlist (this has no effect on accuracy) -86: 86: Core t (s) Wall t (s) (%) -86: Time: 0.618 0.309 199.9 +86: Time: 0.032 0.016 199.4 86: (ns/day) (hour/ns) -86: Performance: 5.871 4.088 +86: Performance: 111.430 0.215 86: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/PullTest_PullIntegrationTest_WithinTolerances_3.edr as single precision energy file -86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (3032 ms) -86: [----------] 4 tests from PullTest/PullIntegrationTest (9498 ms total) +86: Reading energy frame 0 time 0.000 Reading energy frame 1 time 0.005 Reading energy frame 2 time 0.010 Reading energy frame 3 time 0.015 Reading energy frame 4 time 0.020 Last energy frame read 4 time 0.020 [ OK ] PullTest/PullIntegrationTest.WithinTolerances/3 (201 ms) +86: [----------] 4 tests from PullTest/PullIntegrationTest (845 ms total) 86: 86: [----------] Global test environment tear-down -86: [==========] 4 tests from 1 test suite ran. (9765 ms total) +86: [==========] 4 tests from 1 test suite ran. (885 ms total) 86: [ PASSED ] 4 tests. -86/91 Test #86: MdrunPullTests ............................... Passed 10.64 sec +86/91 Test #86: MdrunPullTests ............................... Passed 1.19 sec test 87 Start 87: MdrunRotationTests @@ -320849,7 +319617,7 @@ 87: trr version: GMX_trn_file (single precision) 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -320862,7 +319630,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -205525177 +87: Setting the LD random seed to -405808081 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -320878,17 +319646,14 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 31 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.384 0.192 199.8 +87: Time: 0.020 0.010 199.3 87: (ns/day) (hour/ns) -87: Performance: 23.400 1.026 +87: Performance: 443.038 0.054 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_0.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (258 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/0 (16 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 87: Enforced rotation: Group 0 (iso-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -320909,7 +319674,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -320922,7 +319687,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1079157777 +87: Setting the LD random seed to -47120385 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -320939,13 +319704,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.176 0.088 199.6 +87: Time: 0.023 0.011 199.4 87: (ns/day) (hour/ns) -87: Performance: 50.906 0.471 +87: Performance: 391.649 0.061 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_1.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (204 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/1 (16 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 87: Enforced rotation: Group 0 (pm) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -320966,7 +319731,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -320979,7 +319744,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -550090753 +87: Setting the LD random seed to -1099180161 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -320995,17 +319760,14 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 33 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.170 0.085 199.8 +87: Time: 0.018 0.009 199.2 87: (ns/day) (hour/ns) -87: Performance: 52.816 0.454 +87: Performance: 498.972 0.048 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_2.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (228 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/2 (13 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 87: Enforced rotation: Group 0 (pm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321026,7 +319788,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321039,7 +319801,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1110442081 +87: Setting the LD random seed to -805373955 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321056,13 +319818,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.073 0.037 199.5 +87: Time: 0.046 0.023 199.7 87: (ns/day) (hour/ns) -87: Performance: 122.045 0.197 +87: Performance: 194.772 0.123 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_3.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (131 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/3 (27 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 87: Enforced rotation: Group 0 (rm) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321083,7 +319845,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321096,7 +319858,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1346371585 +87: Setting the LD random seed to 1301937375 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321112,17 +319874,14 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 15 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.169 0.085 199.6 +87: Time: 0.017 0.008 199.1 87: (ns/day) (hour/ns) -87: Performance: 53.138 0.452 +87: Performance: 541.561 0.044 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_4.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (103 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/4 (13 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 87: Enforced rotation: Group 0 (rm-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321143,7 +319902,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321156,7 +319915,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -549868161 +87: Setting the LD random seed to -674963603 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321173,13 +319932,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.038 0.019 198.5 +87: Time: 0.023 0.012 199.4 87: (ns/day) (hour/ns) -87: Performance: 232.437 0.103 +87: Performance: 384.222 0.062 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_5.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (36 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/5 (16 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 87: Enforced rotation: Group 0 (rm2) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321200,7 +319959,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321213,7 +319972,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -944323089 +87: Setting the LD random seed to -95556 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321230,13 +319989,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.110 0.055 199.6 +87: Time: 0.016 0.008 199.2 87: (ns/day) (hour/ns) -87: Performance: 81.887 0.293 +87: Performance: 554.534 0.043 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_6.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (68 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/6 (12 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 87: Enforced rotation: Group 0 (rm2-pf) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321257,7 +320016,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321270,7 +320029,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -4194406 +87: Setting the LD random seed to 402488105 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321287,13 +320046,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.192 0.096 199.6 +87: Time: 0.016 0.008 199.2 87: (ns/day) (hour/ns) -87: Performance: 46.711 0.514 +87: Performance: 575.272 0.042 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_7.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (179 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/7 (12 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 87: Enforced rotation: Group 0 (flex) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321314,7 +320073,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321327,7 +320086,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1141158955 +87: Setting the LD random seed to -1107952849 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321343,17 +320102,14 @@ 87: 87: Writing final coordinates. 87: -87: NOTE: 19 % of the run time was spent in pair search, -87: you might want to increase nstlist (this has no effect on accuracy) -87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.640 0.320 199.9 +87: Time: 0.021 0.011 199.4 87: (ns/day) (hour/ns) -87: Performance: 14.027 1.711 +87: Performance: 426.001 0.056 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_8.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (499 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/8 (15 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 87: Enforced rotation: Group 0 (flex-t) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321374,7 +320130,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321387,7 +320143,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -269059035 +87: Setting the LD random seed to -2104385 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321404,13 +320160,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.109 0.055 199.7 +87: Time: 0.020 0.010 199.3 87: (ns/day) (hour/ns) -87: Performance: 81.971 0.293 +87: Performance: 444.040 0.054 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_9.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (210 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/9 (14 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 87: Enforced rotation: Group 0 (flex2) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321431,7 +320187,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321444,7 +320200,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1073907205 +87: Setting the LD random seed to -19529857 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321461,13 +320217,13 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.174 0.087 199.5 +87: Time: 0.019 0.010 199.3 87: (ns/day) (hour/ns) -87: Performance: 51.626 0.465 +87: Performance: 468.213 0.051 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_10.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (113 ms) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/10 (14 ms) 87: [ RUN ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 87: Enforced rotation: Group 0 (flex2-t) normalized rot. vector: 0.267261 0.534522 0.801784 87: @@ -321488,7 +320244,7 @@ 87: Reading them from /build/reproducible-path/gromacs-2024.4/src/testutils/simulationdatabase/rotref.0.trr. 87: 87: There were 2 NOTEs -87: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +87: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 87: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 87: Can not increase nstlist because an NVE ensemble is used 87: Using 1 MPI process @@ -321501,7 +320257,7 @@ 87: Consider using -pin on (and -pinoffset in case you run multiple jobs). 87: starting mdrun 'Good gRace! Old Maple Actually Chews Slate' 87: 25 steps, 0.1 ps. -87: Setting the LD random seed to -1612718081 +87: Setting the LD random seed to 1601010615 87: 87: Generated 1 of the 1 non-bonded parameter combinations 87: @@ -321518,19 +320274,19 @@ 87: Writing final coordinates. 87: 87: Core t (s) Wall t (s) (%) -87: Time: 0.090 0.045 199.3 +87: Time: 0.021 0.010 199.3 87: (ns/day) (hour/ns) -87: Performance: 99.803 0.240 +87: Performance: 430.675 0.056 87: Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Opened /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/RotationWorks_RotationTest_CheckEnergiesForcesAndTraj_11.edr as single precision energy file 87: Reading energy frame 0 time 0.002 Reading energy frame 1 time 0.012 Reading energy frame 2 time 0.022 Reading energy frame 3 time 0.032 Reading energy frame 4 time 0.042 Reading energy frame 5 time 0.052 Last energy frame read 5 time 0.052 -87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (63 ms) -87: [----------] 12 tests from RotationWorks/RotationTest (2099 ms total) +87: [ OK ] RotationWorks/RotationTest.CheckEnergiesForcesAndTraj/11 (15 ms) +87: [----------] 12 tests from RotationWorks/RotationTest (189 ms total) 87: 87: [----------] Global test environment tear-down -87: [==========] 12 tests from 1 test suite ran. (2402 ms total) +87: [==========] 12 tests from 1 test suite ran. (217 ms total) 87: [ PASSED ] 12 tests. -87/91 Test #87: MdrunRotationTests ........................... Passed 3.41 sec +87/91 Test #87: MdrunRotationTests ........................... Passed 0.51 sec test 88 Start 88: MdrunSimulatorComparison @@ -321543,7 +320299,7 @@ 88: 88: YOU HAVE 82 DISABLED TESTS 88: -88/91 Test #88: MdrunSimulatorComparison ..................... Passed 0.72 sec +88/91 Test #88: MdrunSimulatorComparison ..................... Passed 0.31 sec test 89 Start 89: MdrunVirtualSiteTests @@ -321559,6 +320315,7 @@ 89: 89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 +89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321569,6 +320326,10 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: @@ -321583,15 +320344,10 @@ 89: 89: 89: -89: There were 4 NOTEs -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites -89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: +89: There were 4 NOTEs +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -321612,30 +320368,30 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 6.6%. -89: The balanceable part of the MD step is 33%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 2.2%. +89: Average load imbalance: 9.2%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 3.8%. 89: 89: -89: NOTE: 54 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.132 0.068 193.2 +89: Time: 0.022 0.011 199.0 89: (ns/day) (hour/ns) -89: Performance: 11.383 2.108 +89: Performance: 69.312 0.346 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: trr version: GMX_trn_file (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_0.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... +89: trr version: GMX_trn_file (single precision) 89: trr version: GMX_trn_file (single precision) 89: -89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (190 ms) +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/0 (20 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 -89: Reading virtual site types... 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -321651,8 +320407,6 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: -89: This run will generate roughly 0 Mb of data 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1_input.mdp]: @@ -321667,7 +320421,9 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -321688,29 +320444,29 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 6.8%. -89: The balanceable part of the MD step is 4%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 10.9%. +89: The balanceable part of the MD step is 40%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 4.3%. 89: 89: -89: NOTE: 51 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.092 0.046 199.5 +89: Time: 0.012 0.006 197.7 89: (ns/day) (hour/ns) -89: Performance: 16.781 1.430 +89: Performance: 126.319 0.190 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_1.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (112 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 89: Reading virtual site types... 89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/1 (11 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 +89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321725,8 +320481,6 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites -89: -89: This run will generate roughly 0 Mb of data 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: The integrator does not provide a ensemble temperature, there is no system ensemble temperature 89: @@ -321742,7 +320496,9 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -321763,35 +320519,29 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 88.8%. -89: The balanceable part of the MD step is 34%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 30.5%. -89: -89: NOTE: 30.5 % of the available CPU time was lost due to load imbalance -89: in the domain decomposition. -89: Dynamic load balancing was automatically disabled, but it might be beneficial to manually turn it on (option -dlb yes.) -89: You can also consider manually changing the decomposition (option -dd); -89: e.g. by using fewer domains along the box dimension in which there is -89: considerable inhomogeneity in the simulated system. +89: Average load imbalance: 8.7%. +89: The balanceable part of the MD step is 41%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 3.5%. 89: -89: NOTE: 36 % of the run time was spent communicating energies, +89: +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.132 0.066 199.6 +89: Time: 0.013 0.006 198.0 89: (ns/day) (hour/ns) -89: Performance: 11.800 2.034 +89: Performance: 121.146 0.198 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_2.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (99 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 89: Reading virtual site types... 89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/2 (11 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 +89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321801,8 +320551,15 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -321815,23 +320572,16 @@ 89: 89: 89: -89: There were 4 NOTEs -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: There were 4 NOTEs +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -321850,23 +320600,24 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: Detected invalid cycle counts, probably because threads moved between CPU cores that do not have synchronized cycle counters. Will not print the cycle accounting. +89: NOTE: 47 % of the run time was spent communicating energies, +89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.068 0.034 199.2 +89: Time: 0.013 0.007 198.1 89: (ns/day) (hour/ns) -89: Performance: 22.883 1.049 +89: Performance: 115.795 0.207 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_3.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (78 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 89: Reading virtual site types... 89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/3 (16 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 +89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321876,14 +320627,27 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -321891,23 +320655,10 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -321925,24 +320676,24 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 58 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.062 0.035 175.6 +89: Time: 0.014 0.007 198.5 89: (ns/day) (hour/ns) -89: Performance: 22.124 1.085 +89: Performance: 111.554 0.215 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_4.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (96 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 89: Reading virtual site types... 89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/4 (16 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 +89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -321957,18 +320708,10 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: Number of degrees of freedom in T-Coupling group System is 45.00 -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -321981,8 +320724,16 @@ 89: 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -322005,20 +320756,20 @@ 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.103 0.052 199.3 +89: Time: 0.012 0.006 197.8 89: (ns/day) (hour/ns) -89: Performance: 15.063 1.593 +89: Performance: 129.458 0.185 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_5.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (173 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 89: Reading virtual site types... 89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/5 (15 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 +89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note 89: that with the Verlet scheme, nstlist has no effect on the accuracy of @@ -322033,8 +320784,15 @@ 89: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 89: 1 89: +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -322047,23 +320805,16 @@ 89: 89: 89: -89: There were 5 NOTEs -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: There were 5 NOTEs +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -322082,22 +320833,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 54 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.081 0.051 161.2 +89: Time: 0.012 0.006 197.9 89: (ns/day) (hour/ns) -89: Performance: 15.395 1.559 +89: Performance: 131.562 0.182 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_6.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (162 ms) +89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/6 (15 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7_input.mdp]: @@ -322114,12 +320865,12 @@ 89: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 89: 1 89: -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: @@ -322135,16 +320886,16 @@ 89: 89: 89: -89: There were 5 NOTEs -89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: +89: There were 5 NOTEs +89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -322163,22 +320914,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 55 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.111 0.056 198.8 +89: Time: 0.014 0.007 198.4 89: (ns/day) (hour/ns) -89: Performance: 13.945 1.721 -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Performance: 110.439 0.217 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_7.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (204 ms) +89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/7 (16 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: @@ -322200,24 +320951,22 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: Number of degrees of freedom in T-Coupling group System is 45.00 -89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 5 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -322225,7 +320974,9 @@ 89: 89: 89: There were 5 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -322244,19 +320995,23 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 52 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.071 0.036 198.5 +89: Time: 0.016 0.008 198.3 89: (ns/day) (hour/ns) -89: Performance: 21.855 1.098 +89: Performance: 98.791 0.243 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_8.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: Reading virtual site types... +89: Reading virtual site types... +89: 89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (17 ms) +89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322267,10 +321022,6 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Reading virtual site types... -89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/8 (123 ms) -89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' @@ -322291,7 +321042,9 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -322307,38 +321060,32 @@ 89: starting mdrun 'Virtual sites test system in vacuo' 89: 8 steps, 0.0 ps. 89: -89: This run will generate roughly 0 Mb of data -89: 89: Writing final coordinates. 89: 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 4.9%. -89: The balanceable part of the MD step is 4%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 0.2%. +89: Average load imbalance: 1.7%. +89: The balanceable part of the MD step is 50%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: -89: NOTE: 21 % of the run time was spent in domain decomposition, -89: 0 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) -89: -89: NOTE: 38 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.083 0.041 199.3 +89: Time: 0.012 0.006 198.2 89: (ns/day) (hour/ns) -89: Performance: 18.744 1.280 +89: Performance: 126.517 0.190 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) +89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_9.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: 89: Reading virtual site types... 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (64 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/9 (11 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10_input.mdp]: @@ -322371,7 +321118,7 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Can not increase nstlist because an NVE ensemble is used 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -322392,30 +321139,30 @@ 89: 89: Dynamic load balancing report: 89: DLB was off during the run due to low measured imbalance. -89: Average load imbalance: 8.8%. -89: The balanceable part of the MD step is 42%, load imbalance is computed from this. -89: Part of the total run time spent waiting due to load imbalance: 3.7%. +89: Average load imbalance: 1.6%. +89: The balanceable part of the MD step is 54%, load imbalance is computed from this. +89: Part of the total run time spent waiting due to load imbalance: 0.9%. 89: 89: -89: NOTE: 50 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.092 0.046 199.2 +89: Time: 0.014 0.007 198.2 89: (ns/day) (hour/ns) -89: Performance: 16.830 1.426 +89: Performance: 107.690 0.223 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_10.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (91 ms) +89: Reading virtual site types... +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/10 (12 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/11 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 -89: Reading virtual site types... 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322431,9 +321178,16 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: +89: There are 6 non-linear virtual site constructions. Their contribution to +89: the energy error is approximated. In most cases this does not affect the +89: error significantly. +89: +89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm @@ -322441,13 +321195,6 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Number of degrees of freedom in T-Coupling group System is 45.00 -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: -89: There are 6 non-linear virtual site constructions. Their contribution to -89: the energy error is approximated. In most cases this does not affect the -89: error significantly. -89: 89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. @@ -322456,7 +321203,7 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -322475,22 +321222,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 59 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.108 0.054 198.8 +89: Time: 0.012 0.006 197.8 89: (ns/day) (hour/ns) -89: Performance: 14.301 1.678 +89: Performance: 133.236 0.180 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_12.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: +89: 89: Reading virtual site types... 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (347 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/12 (15 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: @@ -322502,12 +321249,12 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: @@ -322517,6 +321264,12 @@ 89: error significantly. 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -322524,16 +321277,10 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -322551,13 +321298,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 60 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.085 0.060 141.0 +89: Time: 0.011 0.006 198.0 89: (ns/day) (hour/ns) -89: Performance: 12.921 1.857 +89: Performance: 137.205 0.175 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_13.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: @@ -322566,7 +321313,7 @@ 89: 89: Reading virtual site types... 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (223 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/13 (15 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/14 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 @@ -322580,12 +321327,12 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Number of degrees of freedom in T-Coupling group System is 45.00 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: @@ -322595,6 +321342,12 @@ 89: error significantly. 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -322602,16 +321355,10 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -322629,22 +321376,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 63 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.074 0.061 121.9 +89: Time: 0.011 0.006 197.7 89: (ns/day) (hour/ns) -89: Performance: 12.725 1.886 +89: Performance: 139.410 0.172 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_15.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (195 ms) +89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/15 (15 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: @@ -322656,37 +321403,37 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: -89: Number of degrees of freedom in T-Coupling group System is 45.00 -89: -89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: -89: There are 6 non-linear virtual site constructions. Their contribution to -89: the energy error is approximated. In most cases this does not affect the -89: error significantly. -89: -89: -89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: -89: You are using a plain Coulomb cut-off, which might produce artifacts. -89: You might want to consider using PME electrostatics. -89: -89: 89: Generated 3 of the 6 non-bonded parameter combinations 89: 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: +89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: +89: There are 6 non-linear virtual site constructions. Their contribution to +89: the energy error is approximated. In most cases this does not affect the +89: error significantly. +89: +89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: 89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm 89: 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: -89: This run will generate roughly 0 Mb of data +89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16_input.mdp]: +89: You are using a plain Coulomb cut-off, which might produce artifacts. +89: You might want to consider using PME electrostatics. +89: +89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -322705,13 +321452,13 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 55 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.094 0.047 198.9 +89: Time: 0.015 0.008 198.4 89: (ns/day) (hour/ns) -89: Performance: 16.509 1.454 +89: Performance: 100.494 0.239 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: @@ -322719,11 +321466,11 @@ 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_16.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (152 ms) +89: Reading virtual site types... +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/16 (17 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/17 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 -89: Reading virtual site types... 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 89: With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note @@ -322734,14 +321481,27 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -322749,23 +321509,10 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). -89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K -89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). +89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: 89: Update groups can not be used for this system because an incompatible virtual site type is used @@ -322783,26 +321530,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 13 % of the run time was spent in domain decomposition, -89: 0 % of the run time was spent in pair search, -89: you might want to increase nstlist (this has no effect on accuracy) -89: -89: NOTE: 33 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.440 0.220 199.7 +89: Time: 0.012 0.006 198.3 89: (ns/day) (hour/ns) -89: Performance: 3.530 6.799 +89: Performance: 130.776 0.184 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_18.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (351 ms) +89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/18 (15 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: @@ -322819,24 +321562,22 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: Number of degrees of freedom in T-Coupling group System is 45.00 -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the 89: error significantly. 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.712 nm, buffer size 0.012 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -322844,7 +321585,9 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -322863,22 +321606,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 66 % of the run time was spent communicating energies, +89: NOTE: 46 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.095 0.060 158.9 +89: Time: 0.012 0.006 198.4 89: (ns/day) (hour/ns) -89: Performance: 12.987 1.848 +89: Performance: 130.405 0.184 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_19.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (432 ms) +89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/19 (15 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: @@ -322890,8 +321633,15 @@ 89: NOTE 2 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 89: Setting nstcalcenergy (100) equal to nstenergy (4) 89: +89: Generated 3 of the 6 non-bonded parameter combinations +89: +89: Excluding 3 bonded neighbours molecule type 'VSTEST' +89: +89: Cleaning up constraints and constant bonded interactions with virtual sites 89: Number of degrees of freedom in T-Coupling group System is 45.00 89: +89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K +89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -322905,13 +321655,6 @@ 89: 89: 89: There were 4 NOTEs -89: Generated 3 of the 6 non-bonded parameter combinations -89: -89: Excluding 3 bonded neighbours molecule type 'VSTEST' -89: -89: Cleaning up constraints and constant bonded interactions with virtual sites -89: -89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: 89: Calculated rlist for 1x1 atom pair-list as 0.715 nm, buffer size 0.015 nm 89: @@ -322920,7 +321663,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 50, rlist from 0.712 to 0.801 89: @@ -322939,22 +321682,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 61 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.109 0.070 156.9 +89: Time: 0.012 0.006 198.0 89: (ns/day) (hour/ns) -89: Performance: 11.168 2.149 +89: Performance: 124.708 0.192 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_20.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (215 ms) +89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/20 (15 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/21 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/22 @@ -322983,18 +321726,10 @@ 89: Excluding 3 bonded neighbours molecule type 'VSTEST' 89: 89: Cleaning up constraints and constant bonded interactions with virtual sites +89: Number of degrees of freedom in T-Coupling group System is 45.00 89: 89: Determining Verlet buffer for a tolerance of 1e-06 kJ/mol/ps at 298 K 89: -89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: -89: This run will generate roughly 0 Mb of data -89: Number of degrees of freedom in T-Coupling group System is 45.00 -89: 89: NOTE 3 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27_input.mdp]: 89: There are 6 non-linear virtual site constructions. Their contribution to 89: the energy error is approximated. In most cases this does not affect the @@ -323008,7 +321743,15 @@ 89: 89: 89: There were 4 NOTEs -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: +89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: +89: This run will generate roughly 0 Mb of data +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 89: @@ -323027,22 +321770,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 43 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.113 0.057 199.5 +89: Time: 0.011 0.006 198.0 89: (ns/day) (hour/ns) -89: Performance: 13.722 1.749 +89: Performance: 134.110 0.179 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_27.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading virtual site types... +89: Reading virtual site types... 89: 89: -89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (191 ms) +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/27 (18 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28_input.mdp]: @@ -323084,7 +321827,7 @@ 89: Note that mdrun will redetermine rlist based on the actual pair-list setup 89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 89: @@ -323103,22 +321846,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 52 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.147 0.085 173.0 +89: Time: 0.013 0.007 198.2 89: (ns/day) (hour/ns) -89: Performance: 9.144 2.625 +89: Performance: 119.615 0.201 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: -89: Reading virtual site types... 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_28.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (251 ms) +89: Reading virtual site types... +89: +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/28 (19 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 89: 89: NOTE 1 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: @@ -323145,6 +321888,12 @@ 89: error significantly. 89: 89: +89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm +89: +89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm +89: +89: Note that mdrun will redetermine rlist based on the actual pair-list setup +89: 89: NOTE 4 [file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29_input.mdp]: 89: You are using a plain Coulomb cut-off, which might produce artifacts. 89: You might want to consider using PME electrostatics. @@ -323153,14 +321902,8 @@ 89: 89: There were 4 NOTEs 89: -89: Calculated rlist for 1x1 atom pair-list as 0.732 nm, buffer size 0.032 nm -89: -89: Set rlist, assuming 4x4 atom pair-list, to 0.728 nm, buffer size 0.028 nm -89: -89: Note that mdrun will redetermine rlist based on the actual pair-list setup -89: 89: This run will generate roughly 0 Mb of data -89: Compiled SIMD is SSE4.1, but AVX_256 might be faster (see log). +89: Compiled SIMD is SSE4.1, but AVX2_256 might be faster (see log). 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Changing nstlist from 8 to 100, rlist from 0.728 to 0.805 89: @@ -323179,22 +321922,22 @@ 89: 89: Writing final coordinates. 89: -89: NOTE: 48 % of the run time was spent communicating energies, +89: NOTE: 47 % of the run time was spent communicating energies, 89: you might want to increase some nst* mdp options 89: 89: Core t (s) Wall t (s) (%) -89: Time: 0.049 0.025 199.1 +89: Time: 0.011 0.005 197.7 89: (ns/day) (hour/ns) -89: Performance: 31.566 0.760 +89: Performance: 143.233 0.168 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) 89: Reading file /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/mdrun/tests/Testing/Temporary/VelocitiesConformToExpectations_VirtualSiteTest_WithinToleranceOfReference_29.tpr, VERSION 2024.4-Debian_2024.4_1 (single precision) -89: 89: Reading virtual site types... 89: Reading virtual site types... 89: -89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (129 ms) +89: +89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/29 (18 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/30 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/31 @@ -323207,12 +321950,12 @@ 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/34 (0 ms) 89: [ RUN ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 89: [ OK ] VelocitiesConformToExpectations/VirtualSiteTest.WithinToleranceOfReference/35 (0 ms) -89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (3948 ms total) +89: [----------] 36 tests from VelocitiesConformToExpectations/VirtualSiteTest (334 ms total) 89: 89: [----------] Global test environment tear-down -89: [==========] 37 tests from 2 test suites ran. (4211 ms total) +89: [==========] 37 tests from 2 test suites ran. (392 ms total) 89: [ PASSED ] 37 tests. -89/91 Test #89: MdrunVirtualSiteTests ........................ Passed 5.54 sec +89/91 Test #89: MdrunVirtualSiteTests ........................ Passed 0.78 sec test 90 Start 90: EnsembleHistogramPotentialPlugin.ForceCalc @@ -323231,7 +321974,7 @@ 90: [----------] Global test environment tear-down 90: [==========] 1 test from 1 test suite ran. (0 ms total) 90: [ PASSED ] 1 test. -90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.43 sec +90/91 Test #90: EnsembleHistogramPotentialPlugin.ForceCalc ... Passed 0.26 sec test 91 Start 91: EnsembleBoundingPotentialPlugin.ForceCalc @@ -323250,20 +321993,20 @@ 91: [----------] Global test environment tear-down 91: [==========] 1 test from 1 test suite ran. (0 ms total) 91: [ PASSED ] 1 test. -91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.41 sec +91/91 Test #91: EnsembleBoundingPotentialPlugin.ForceCalc .... Passed 0.26 sec 100% tests passed, 0 tests failed out of 91 Label Time Summary: -GTest = 1857.19 sec*proc (87 tests) -IntegrationTest = 1125.10 sec*proc (30 tests) -MpiTest = 1429.67 sec*proc (23 tests) -QuickGpuTest = 361.02 sec*proc (20 tests) -SlowGpuTest = 1191.15 sec*proc (14 tests) -SlowTest = 656.08 sec*proc (13 tests) -UnitTest = 76.01 sec*proc (44 tests) +GTest = 322.60 sec*proc (87 tests) +IntegrationTest = 214.67 sec*proc (30 tests) +MpiTest = 206.64 sec*proc (23 tests) +QuickGpuTest = 53.89 sec*proc (20 tests) +SlowGpuTest = 148.08 sec*proc (14 tests) +SlowTest = 75.94 sec*proc (13 tests) +UnitTest = 31.99 sec*proc (44 tests) -Total Test time (real) = 889.40 sec +Total Test time (real) = 166.38 sec touch build-mpi dh_testdir (mkdir -p build/documentation ; cd build/documentation; \ @@ -323384,12 +322127,12 @@ -- Performing Test _callconv_ - Success -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported --- Detected build CPU vendor - AMD --- Detected build CPU brand - AMD Opteron 62xx class CPU --- Detected build CPU family - 21 --- Detected build CPU model - 1 --- Detected build CPU stepping - 2 --- Detected build CPU features - aes amd apic avx clfsh cmov cx8 cx16 lahf misalignsse mmx msr pclmuldq pdpe1gb popcnt pse rdtscp sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic +-- Detected build CPU vendor - Intel +-- Detected build CPU brand - Intel Core Processor (Haswell) +-- Detected build CPU family - 6 +-- Detected build CPU model - 60 +-- Detected build CPU stepping - 1 +-- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello @@ -323465,10 +322208,10 @@ -- Found Doxygen: /usr/bin/doxygen (found version "1.9.8") found components: doxygen dot -- Found Sphinx: /usr/bin/sphinx-build (found suitable version "7.4.7", minimum required is "4.0.0") found components: pygments -- Found LATEX: /usr/bin/latex --- Configuring done (134.9s) --- Generating done (5.1s) +-- Configuring done (31.3s) +-- Generating done (0.8s) -- Build files have been written to: /build/reproducible-path/gromacs-2024.4/build/documentation -/usr/bin/make -j20 manual -C build/documentation +/usr/bin/make -j42 manual -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -323481,263 +322224,186 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make 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/build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f 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+/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -cd 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+make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/comm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/comm.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/int-mat.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/plots/int-mat.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/mdpar.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/plots/mdpar.png /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/sgangle.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/sgangle.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/docs/conf.cmakein.py -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/conf.py -D CMAKE_MINIMUM_REQUIRED_VERSION=3.18.4 -D EXPECTED_DOXYGEN_VERSION=1.8.5 -D EXPECTED_SPHINX_VERSION=4.0.0 -D GMX_ADMIN_DIR=/build/reproducible-path/gromacs-2024.4/admin -D GMX_LMFIT_REQUIRED_VERSION=7.0 -D "GMX_MANUAL_DOI_STRING=This is not a release build of GROMACS, so please reference one of the GROMACS papers and the base release of the manual." -D GMX_TNG_MINIMUM_REQUIRED_VERSION=1.7.10 -D "GMX_SOURCE_DOI_STRING=This is not a release build of GROMACS. Please reference one of the GROMACS papers, as well as the base release that this version is built from. Also, please state what modifcations have been performed or where the version was sourced from." -D GMXAPI_PYTHON_STAGING_DIR=/build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/gmxapi_staging -D IMAGE_CONVERT_STRING=gmx_image_convert_possible -D REGRESSIONTEST_VERSION=2024.4 -D REQUIRED_CUDA_COMPUTE_CAPABILITY=3.5 -D REQUIRED_CUDA_VERSION=11.0 -D REQUIRED_OPENCL_MIN_VERSION= -D REGRESSIONTEST_MD5SUM_STRING=unknown -D RELENG_PATH= -D SOURCE_MD5SUM=unknown -D SPHINX_EXTENSION_PATH=/build/reproducible-path/gromacs-2024.4/docs -D "GMX_CURRENT_CONTRIBUTORS_STRING=Mark Abraham, Andrey Alekseenko, Vladimir Basov, Cathrine Bergh, Eliane Briand, Ania Brown, Mahesh Doijade, Giacomo Fiorin, Stefan Fleischmann, Sergey Gorelov, Gilles Gouaillardet, Alan Gray, M. Eric Irrgang, Farzaneh Jalalypour, Joe Jordan, Carsten Kutzner, Justin A. Lemkul, Magnus Lundborg, Pascal Merz, Vedran Miletic, Dmitry Morozov, Julien Nabet, Szilard Pall, Andrea Pasquadibisceglie, Michele Pellegrino, Hubert Santuz, Roland Schulz, Tatiana Shugaeva, Alexey Shvetsov, Philip Turner, Alessandra Villa, Sebastian Wingbermuehle" -D "GMX_PREVIOUS_CONTRIBUTORS_STRING=Emile Apol, Rossen Apostolov, James Barnett, Paul Bauer, Herman J.C. Berendsen, Par Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Oliver Fleetwood, Vytas Gapsys, Gaurav Garg, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Victor Holanda, Aleksei Iupinov, Christoph Junghans, Prashanth Kanduri, Dimitrios Karkoulis, Peter Kasson, Sebastian Kehl, Sebastian Keller, Jiri Kraus, Per Larsson, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Teemu Murtola, Sander Pronk, Michael Shirts, Alfons Sijbers, Balint Soproni, David van der Spoel, Peter Tieleman, Carsten Uphoff, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf, Artem Zhmurov" -D "GMX_CURRENT_PROJECT_LEADERS_STRING=Berk Hess, Erik Lindahl" -P /build/reproducible-path/gromacs-2024.4/cmake/gmxConfigureVersionInfo.cmake +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/parsort.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/plots/parsort.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/huffmem.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/huffmem.c +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/lz77.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/lz77.c +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/uncompr.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/uncompr.c cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/conf.py cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/index.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-image-conversion-timestamp.txt cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/texindex.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/texindex.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/reduce.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_alchlambda.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_alchlambda.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/matrix.cpp.o -MF CMakeFiles/linearalgebra.dir/matrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/matrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/matrix.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/download.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/download.rst -[ 7%] Built target sphinx-image-conversion -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/ring.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/plots/ring.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/links.dat /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/links.dat -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/gmx.cpp.o -MF CMakeFiles/gmx_objlib.dir/gmx.cpp.o.d -o CMakeFiles/gmx_objlib.dir/gmx.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/gmx.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/api/gmxlibs.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/api/gmxlibs.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/api/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/api/index.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/build-system.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/build-system.rst @@ -323752,40 +322418,64 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/gmxtree.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/gmxtree.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/includestyle.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/includestyle.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/index.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/shiftf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/plots/shiftf.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/event.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/event.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/merge_sort.c.o.d -o 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CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/mtf.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/mtf.c cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/infrastructure.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/infrastructure.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/known-issues.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/known-issues.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/language-features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/language-features.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/rle.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/rle.c cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/naming.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/naming.rst -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/overview.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/overview.rst -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation 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-DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/reduce_fast.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/reduce_fast.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H 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CMakeFiles/options.dir/optionsassigner.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/optionsassigner.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/physical_validation.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/physical_validation.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -MF CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o.d -o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/mdrun.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -Wno-deprecated-non-prototype -MD -MT src/gromacs/CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -MF CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o.d -o CMakeFiles/tng_io_zlib.dir/__/external/tng_io/external/zlib/zutil.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib/zutil.c cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/redmine-states.png /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/redmine-states.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/relocatable-binaries.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/relocatable-binaries.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_apath.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/reportstyle.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/reportstyle.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/dd-cells.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/dd-cells.png +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/style.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/style.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-array-bounds -MD -MT src/gromacs/CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -MF CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o.d -o CMakeFiles/tng_io_obj.dir/__/external/tng_io/src/compression/tng_compress.c.o -c /build/reproducible-path/gromacs-2024.4/src/external/tng_io/src/compression/tng_compress.c +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/gather.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/gather.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/dev-manual/testutils.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/dev-manual/testutils.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 1%] Built target tng_io_zlib +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/cc -DGMX_DOUBLE=0 -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -I/build/reproducible-path/gromacs-2024.4/src/external/tng_io/external/zlib -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/flowchart.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/flowchart.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/how-to/visualize.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/how-to/visualize.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/install-guide/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/install-guide/index.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ -DGMX_DOUBLE=0 -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -MD -MT src/programs/CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -MF CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o.d -o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o -c 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/plots/GMX_logos/gmx_logo_blue.svg /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/plots/GMX_logos/gmx_logo_blue.svg cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/index.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/index.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/2024.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/2024.1.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/features.rst @@ -323793,12 +322483,12 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/tools.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy 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-ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-stringop-truncation -MD -MT src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -MF CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o.d -o CMakeFiles/linearalgebra.dir/sparsematrix.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/sparsematrix.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/deprecated-functionality.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs && /usr/bin/c++ 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CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/programs/mdrun/nonbonded_bench.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/portability.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/miscellaneous.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/topology.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/topology.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2024/major/api.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2024/major/api.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/options.cpp.o -MF CMakeFiles/options.dir/options.cpp.o.d -o CMakeFiles/options.dir/options.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/options.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.1.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.2.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.3.rst @@ -323807,10 +322497,7 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/2023.6.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/2023.6.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/highlights.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/features.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/performance.rst -[ 7%] Built target scanner -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvaratoms.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/removed-functionality.rst @@ -323819,28 +322506,37 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/miscellaneous.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/miscellaneous.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2023/major/api.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2023/major/api.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/2022.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/2022.1.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g 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/build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/free1.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/free1.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/2022.4.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/2022.4.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/2022.5.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/2022.5.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/major/highlights.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/major/features.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/major/bugs-fixed.rst -[ 7%] Built target energyanalysis +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2022/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2022/major/deprecated-functionality.rst 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-I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -MF CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o.d -o CMakeFiles/thread_mpi.dir/__/external/thread_mpi/src/once.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/src/once.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.1.rst 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvargrid.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.3.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.4.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.4.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2020/2020.5.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2020/2020.5.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.2.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/2019.1.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/2019.1.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/maxwell.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/maxwell.png +[ 1%] Built target linearalgebra cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/highlights.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/highlights.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/features.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/performance.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/performance.rst -[ 7%] Built target gmx_objlib +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/mpmd-pme.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/mpmd-pme.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/tools.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/tools.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/options/CMakeFiles/options.dir/timeunitmanager.cpp.o -MF CMakeFiles/options.dir/timeunitmanager.cpp.o.d -o CMakeFiles/options.dir/timeunitmanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/options/timeunitmanager.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/bugs-fixed.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 3%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/nstric.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/algorithms/plots/nstric.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/removed-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/removed-functionality.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2019/major/deprecated-functionality.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2019/major/deprecated-functionality.rst -[ 7%] Built target linearalgebra +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/major/bugs-fixed.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/major/bugs-fixed.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/major/removed-features.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/major/removed-features.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2018/major/portability.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2018/major/portability.rst @@ -323913,115 +322626,165 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2016/2016.4.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2016/2016.4.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2016/2016.3.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2016/2016.3.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/release-notes/2016/2016.2.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/release-notes/2016/2016.2.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/angle.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/angle.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/environment-variables.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/environment-variables.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/faq.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/faq.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_volmaps.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_volmaps.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/bstretch.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvars_memstream.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/known-issues.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/known-issues.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/managing-simulations.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/managing-simulations.rst +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/f-dih.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dih.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/user-guide/mdp-options.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/mdp-options.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/f-dr.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/functions/plots/f-dr.png +[ 3%] Built target mdrun_objlib +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/fig-02.pdf -antialias -quality 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/user-guide/terminology.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarbias_histogram.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarbias_histogram.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/nonbonded-interactions.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/nonbonded-interactions.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/polarization.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/polarization.rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/hpr-wheel.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch 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CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_apath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_apath.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rama.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rama.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdfO-O.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdfO-O.png +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/gm convert /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdf.pdf -antialias -quality 03 -pointsize 12 -density 1200 -units PixelsPerInch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input//reference-manual/analysis/plots/rdf.png cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/free-energy-implementation.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/free-energy-implementation.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/pulling.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/pulling.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/comp-electrophys.rst -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 9%] Built target mdrun_objlib cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/free-energy-pmf.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/free-energy-pmf.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_combination.cpp.o -MF 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/build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/vmd-imd.rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_coordnums.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_coordnums.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/membrane-embedding.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/membrane-embedding.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/mimic-qmmm.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/mimic-qmmm.rst cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/special/density-guided-simulation.rst /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/special/density-guided-simulation.rst @@ -324062,13 +322825,11 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/lincs.pdf 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-fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_distances.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_distances.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/nstric.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/nstric.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/par-lincs2.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/par-lincs2.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/pbctric.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/pbctric.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/rhododec.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/rhododec.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/truncoct.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/truncoct.pdf -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_gpath.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_gpath.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/algorithms/plots/verlet-drift.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/algorithms/plots/verlet-drift.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/angle.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/angle.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/functions/plots/bstretch.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/functions/plots/bstretch.pdf @@ -324110,7 +322871,6 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/dih-def.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/dih-def.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/distm.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/distm.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/hbond-insert.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond-insert.pdf -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_neuralnetwork.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_neuralnetwork.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/hbond.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hbond.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/hpr-wheel.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/hpr-wheel.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/msdwater.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/msdwater.pdf @@ -324120,28 +322880,15 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E copy /build/reproducible-path/gromacs-2024.4/docs/reference-manual/analysis/plots/rdf.pdf /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/reference-manual/analysis/plots/rdf.pdf cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input-rst-timestamp.txt make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 35%] Built target sphinx-input-rst -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarcomp_protein.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarcomp_protein.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_io.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_io.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_system.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarproxy_tcl.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarproxy_tcl.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security 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/build/reproducible-path/gromacs-2024.4/src/external/colvars/colvars_memstream.cpp +[ 29%] Built target sphinx-input-rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-image-conversion-timestamp.txt +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 33%] Built target sphinx-image-conversion cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_link_script CMakeFiles/muparser.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -Wall -Wno-long-long -pedantic -g -Wl,-z,relro -Wl,-z,now -shared -Wl,-soname,libmuparser.so.2 -o ../../lib/libmuparser.so.2.3.4 CMakeFiles/muparser.dir/src/muParser.cpp.o CMakeFiles/muparser.dir/src/muParserBase.cpp.o CMakeFiles/muparser.dir/src/muParserBytecode.cpp.o CMakeFiles/muparser.dir/src/muParserCallback.cpp.o CMakeFiles/muparser.dir/src/muParserDLL.cpp.o CMakeFiles/muparser.dir/src/muParserError.cpp.o CMakeFiles/muparser.dir/src/muParserInt.cpp.o CMakeFiles/muparser.dir/src/muParserTest.cpp.o CMakeFiles/muparser.dir/src/muParserTokenReader.cpp.o -Wl,-rpath,"\$ORIGIN/../lib" -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build && /usr/bin/cmake -E cmake_symlink_library ../../lib/libmuparser.so.2.3.4 ../../lib/libmuparser.so.2 ../../lib/libmuparser.so make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 35%] Built target muparser +[ 33%] Built target muparser /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" @@ -324149,54 +322896,50 @@ /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/output.cpp.o -MF CMakeFiles/pulling.dir/output.cpp.o.d -o CMakeFiles/pulling.dir/output.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/output.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_bias.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_bias.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarscript_commands_colvar.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarscript_commands_colvar.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvartypes.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvartypes.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 35%] Built target options -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/colvarvalue.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/colvarvalue.cpp -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -MD -MT src/gromacs/CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -MF CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o.d -o CMakeFiles/colvars_objlib.dir/__/external/colvars/nr_jacobi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/external/colvars/nr_jacobi.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include 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-fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pull_rotation.cpp.o -MF CMakeFiles/pulling.dir/pull_rotation.cpp.o.d -o CMakeFiles/pulling.dir/pull_rotation.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pull_rotation.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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CMakeFiles/pulling.dir/pullcoordexpressionparser.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullcoordexpressionparser.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/pullutil.cpp.o -MF CMakeFiles/pulling.dir/pullutil.cpp.o.d -o CMakeFiles/pulling.dir/pullutil.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/pullutil.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/pulling/CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -MF CMakeFiles/pulling.dir/transformationcoordinate.cpp.o.d -o CMakeFiles/pulling.dir/transformationcoordinate.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/transformationcoordinate.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 35%] Built target pulling +[ 35%] Built target tng_io_obj +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 35%] Built target options +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 38%] Built target colvars_objlib +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/andersentemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/andersentemperaturecoupling.cpp make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -MF CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o.d -o CMakeFiles/modularsimulator.dir/checkpointhelper.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/checkpointhelper.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/forceelement.cpp.o -MF CMakeFiles/modularsimulator.dir/forceelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/forceelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/forceelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include 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'/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 38%] Built target colvars_objlib cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include 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/build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -MF CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o.d -o CMakeFiles/modularsimulator.dir/nosehooverchains.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/nosehooverchains.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -MF CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o.d -o CMakeFiles/modularsimulator.dir/parrinellorahmanbarostat.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp @@ -324206,13 +322949,13 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -MF CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o.d -o CMakeFiles/modularsimulator.dir/referencetemperaturemanager.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/referencetemperaturemanager.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/signallers.cpp.o -MF CMakeFiles/modularsimulator.dir/signallers.cpp.o.d -o CMakeFiles/modularsimulator.dir/signallers.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/signallers.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -MF CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o.d -o CMakeFiles/modularsimulator.dir/simulatoralgorithm.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/simulatoralgorithm.cpp -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include 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-Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -MF CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o.d -o CMakeFiles/modularsimulator.dir/statepropagatordata.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/statepropagatordata.cpp -[ 38%] Built target taskassignment cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -MF CMakeFiles/modularsimulator.dir/topologyholder.cpp.o.d -o CMakeFiles/modularsimulator.dir/topologyholder.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/topologyholder.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -MF CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o.d -o CMakeFiles/modularsimulator.dir/trajectoryelement.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/trajectoryelement.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -MF CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o.d -o CMakeFiles/modularsimulator.dir/velocityscalingtemperaturecoupling.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 38%] Built target taskassignment +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 40%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -324623,6 +323366,19 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_disre.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_disre.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/nbnxm/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/onlinehelp/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/options/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/random/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/restraint/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/statistics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/swap/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tables/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/tools/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectory/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_dos.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_dos.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/correlationfunctions/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gpu_utils/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/timing/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/domdec/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pbcutil/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/pulling/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/essentialdynamics/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxlib/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/gmxpreprocess/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/imd/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrun/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdrunutility/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mdspan/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/mimic/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/include 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-fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_make_edi.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_make_edi.cpp +cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_mindist.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_mindist.cpp /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_anaeig.cpp: In function 'void project(const char*, const t_topology*, PbcType, real (*)[3], const char*, const char*, const char*, const char*, const char*, int, const char*, gmx_bool, real, int, const t_atoms*, int, int*, gmx_bool, real (*)[3], int, int*, real*, const real*, real (*)[3], int*, real (**)[3], int, int*, gmx_bool, const gmx_output_env_t*)': /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_anaeig.cpp:841:24: warning: '%s' directive writing up to 4095 bytes into a region of size 4094 [-Wformat-overflow=] 841 | sprintf(c, "%%d%s", str2); /* append '%s' and extention to filename */ @@ -324668,21 +323424,6 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 32 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmens.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_nmens.cpp cd 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/build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_nmr.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_nmr.cpp @@ -324703,6 +323444,8 @@ cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/include 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-isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -isystem /build/reproducible-path/gromacs-2024.4/src/external/tng_io/include -isystem /build/reproducible-path/gromacs-2024.4/build/documentation/tng/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_sham.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_sham.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_EXPORTS -DTMPI_USE_VISIBILITY -DUSE_STD_INTTYPES_H -Dlibgromacs_EXPORTS -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/analysisdata/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/commandline/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/compat/include 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/build/reproducible-path/gromacs-2024.4/src/external/muparser/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/lmfit -isystem /build/reproducible-path/gromacs-2024.4/src/external/colvars -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -Wno-cast-function-type-strict -MD -MT src/gromacs/CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -MF CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o.d -o CMakeFiles/libgromacs.dir/gmxana/gmx_tcaf.cpp.o -c /build/reproducible-path/gromacs-2024.4/src/gromacs/gmxana/gmx_tcaf.cpp @@ -325067,32 +323810,32 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 98%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make 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/usr/bin/cmake -E cmake_link_script CMakeFiles/gmx.dir/link.txt --verbose=1 make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include 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/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/md.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdmodule.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdmodule.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/mdsignals.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/mdsignals.cpp -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/documentation/lib cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/session.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/session.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/session.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/session.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/status.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/status.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/status.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/status.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/system.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/system.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/system.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/system.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/version.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/version.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/version.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/version.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/workflow.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/workflow.cpp cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/c++ -DGMX_DOUBLE=0 -DHAVE_CONFIG_H -DTMPI_USE_VISIBILITY -Dgmxapi_EXPORTS -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/include -I/build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp -I/build/reproducible-path/gromacs-2024.4/src/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/src/include -I/build/reproducible-path/gromacs-2024.4/src -I/build/reproducible-path/gromacs-2024.4/src/gromacs/math/include -I/build/reproducible-path/gromacs-2024.4/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/build/documentation/api/legacy/include -I/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include -isystem /build/reproducible-path/gromacs-2024.4/src/external/thread_mpi/include -isystem /build/reproducible-path/gromacs-2024.4/src/external -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -std=c++17 -fPIC -fno-inline -Wno-unknown-pragmas -Wno-missing-field-initializers -MD -MT api/gmxapi/CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -MF CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o.d -o CMakeFiles/gmxapi.dir/cpp/tpr.cpp.o -c /build/reproducible-path/gromacs-2024.4/api/gmxapi/cpp/tpr.cpp +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/gromacs-2024.4=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -g -Wl,-z,relro -Wl,-z,now CMakeFiles/gmx_objlib.dir/gmx.cpp.o CMakeFiles/gmx_objlib.dir/legacymodules.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o CMakeFiles/mdrun_objlib.dir/mdrun/nonbonded_bench.cpp.o -o ../../bin/gmx -Wl,-rpath,"\$ORIGIN/../lib" ../../lib/libgromacs.so.9.0.0 -lm -Wl,-rpath-link,/build/reproducible-path/gromacs-2024.4/build/documentation/lib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 98%] Built target gmx cd /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi && /usr/bin/cmake -E cmake_link_script CMakeFiles/gmxapi.dir/link.txt --verbose=1 @@ -325164,9 +323907,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/sphinx-build -q -b latex -w sphinx-latex.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual/_latex_doctrees -t do_latex /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input/gmxapi/userguide/usage.rst:131: WARNING: 'any' reference target not found: os.environ @@ -360807,7 +359550,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (892 pages, 13338419 bytes). +Output written on gromacs.pdf (892 pages, 13338421 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -363289,7 +362032,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (901 pages, 13745769 bytes). +Output written on gromacs.pdf (901 pages, 13745775 bytes). Transcript written on gromacs.log. cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual && /usr/bin/cmake -E chdir /build/reproducible-path/gromacs-2024.4/build/documentation/docs/manual /usr/bin/pdflatex -interaction=nonstopmode gromacs.tex This is pdfTeX, Version 3.141592653-2.6-1.40.26 (TeX Live 2025/dev/Debian) (preloaded format=pdflatex) @@ -365766,7 +364509,7 @@ ts/type1/urw/times/utmbi8a.pfb> -Output written on gromacs.pdf (901 pages, 13745698 bytes). +Output written on gromacs.pdf (901 pages, 13745695 bytes). Transcript written on gromacs.log. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [100%] Built target pdf @@ -365783,7 +364526,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -j20 man -C build/documentation +/usr/bin/make -j42 man -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -365795,154 +364538,154 @@ /usr/bin/make -f CMakeFiles/Makefile2 docs/CMakeFiles/man.dir/all make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/depend -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-image-conversion.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra 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src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 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docs/CMakeFiles/sphinx-input-rst.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Nothing to be done for 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src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 4%] Built target sphinx-image-conversion +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 30%] Built target sphinx-input-rst +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build -[ 6%] Built target tng_io_obj -[ 6%] Built target scanner make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 6%] Built target lmfit_objlib -[ 7%] Built target tng_io_zlib +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 7%] Built target energyanalysis -[ 9%] Built target linearalgebra -[ 9%] Built target thread_mpi -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend -[ 9%] Built target muparser -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 9%] Built target options +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 12%] Built target colvars_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +[ 30%] Built target muparser +[ 32%] Built target tng_io_obj +[ 33%] Built target tng_io_zlib +[ 33%] Built target options +[ 35%] Built target thread_mpi +[ 35%] Built target lmfit_objlib +[ 35%] Built target linearalgebra +[ 35%] Built target scanner +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 38%] Built target colvars_objlib +[ 38%] Built target gmx_objlib +[ 38%] Built target energyanalysis +[ 38%] Built target mdrun_objlib make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 12%] Built target gmx_objlib -[ 12%] Built target mdrun_objlib -[ 12%] Built target pulling +[ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend -[ 38%] Built target sphinx-input-rst make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build @@ -365966,22 +364709,22 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 98%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[ 98%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 98%] Built target gmx [100%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -366018,9 +364761,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/sphinx-build -q -b man -w sphinx-man.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/_man_doctrees -t do_man /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/man WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -366029,7 +364772,7 @@ /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles 0 make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -j20 webpage -C build/documentation +/usr/bin/make -j42 webpage -C build/documentation make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/documentation --check-build-system CMakeFiles/Makefile.cmake 0 @@ -366047,190 +364790,190 @@ /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_zlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 4%] Built target sphinx-image-conversion -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 4%] Built target scanner -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 6%] Built target thread_mpi +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/depend -[ 7%] Built target tng_io_obj -[ 7%] Built target release-version-info /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -[ 9%] Built target tng_io_zlib -[ 9%] Built target lmfit_objlib -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/external/muparser /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build /build/reproducible-path/gromacs-2024.4/build/documentation/_deps/muparser-build/CMakeFiles/muparser.dir/DependInfo.cmake "--color=" -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 12%] Built target colvars_objlib +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/DependInfo.cmake "--color=" -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen 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'/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +/usr/bin/make -f docs/CMakeFiles/sphinx-image-conversion.dir/build.make docs/CMakeFiles/sphinx-image-conversion.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_zlib.dir/build.make src/gromacs/CMakeFiles/tng_io_zlib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-image-conversion.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_zlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +/usr/bin/make -f _deps/muparser-build/CMakeFiles/muparser.dir/build.make _deps/muparser-build/CMakeFiles/muparser.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for '_deps/muparser-build/CMakeFiles/muparser.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build.make docs/doxygen/CMakeFiles/doxygen-source-timestamp.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/doxygen-source-timestamp.txt +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 4%] Built target sphinx-image-conversion +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +[ 4%] Built target release-version-info +[ 6%] Built target tng_io_zlib +[ 6%] Built target linearalgebra +[ 6%] Built target scanner +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/depend +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs /build/reproducible-path/gromacs-2024.4/build/documentation/docs/CMakeFiles/sphinx-input-rst.dir/DependInfo.cmake "--color=" +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/CMakeFiles/sphinx-input-rst.dir/build.make docs/CMakeFiles/sphinx-input-rst.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.4/cmake/gmxConfigureVersionInfo.cmake -[ 12%] Built target linearalgebra +make[4]: Nothing to be done for 'docs/CMakeFiles/sphinx-input-rst.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 12%] Built target muparser -[ 12%] Built target options -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version -[ 12%] Built target energyanalysis +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-version.dir/DependInfo.cmake "--color=" +[ 9%] Built target tng_io_obj +[ 9%] Built target mdrun_objlib +[ 9%] Built target energyanalysis +[ 9%] Built target doxygen-source-timestamp +[ 9%] Built target options +[ 9%] Built target gmx_objlib +[ 9%] Built target muparser +[ 9%] Built target lmfit_objlib +[ 13%] Built target colvars_objlib +[ 12%] Built target thread_mpi /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 12%] Built target gmx_objlib make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 38%] Built target sphinx-input-rst -[ 38%] Built target mdrun_objlib -[ 38%] Built target doxygen-source-timestamp make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-version.dir/build.make docs/doxygen/CMakeFiles/doxygen-version.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -D VERSION_VARIABLES=/build/reproducible-path/gromacs-2024.4/build/documentation/VersionInfo.cmake -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/docs/doxygen/Doxyfile-version.cmakein -D VERSION_OUT=Doxyfile-version -P /build/reproducible-path/gromacs-2024.4/cmake/gmxConfigureVersionInfo.cmake make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -[ 38%] Built target doxygen-version -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" +[ 38%] Built target sphinx-input-rst +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E touch Doxyfile-version +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [ 38%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build +[ 38%] Built target doxygen-version make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/documentation/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-xml.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-xml.dir/build.make docs/doxygen/CMakeFiles/doxygen-xml.dir/build +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build -[ 38%] Built target taskassignment -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. -Running Doxygen... +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=xml -P RunDoxygen.cmake +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. +Running Doxygen... [ 40%] Built target modularsimulator +[ 38%] Built target taskassignment /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" @@ -366247,24 +364990,24 @@ /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs /build/reproducible-path/gromacs-2024.4/build/documentation/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +[ 98%] Built target gmx make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -make[4]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. +make[4]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [100%] Built target gmxapi /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/documentation/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" -[100%] Built target gmx make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' @@ -366315,9 +365058,9 @@ make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs && /usr/bin/sphinx-build -q -b html -w sphinx-html.log -d /build/reproducible-path/gromacs-2024.4/build/documentation/docs/_html_doctrees -t do_html /build/reproducible-path/gromacs-2024.4/build/documentation/docs/sphinx-input /build/reproducible-path/gromacs-2024.4/build/documentation/docs/html WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) WARNING: failed to reach any of the inventories with the following issues: -intersphinx inventory 'https://mpi4py.readthedocs.io/en/stable/objects.inv' not fetchable due to : HTTPSConnectionPool(host='mpi4py.readthedocs.io', port=443): Max retries exceeded with url: /en/stable/objects.inv (Caused by NameResolutionError(": Failed to resolve 'mpi4py.readthedocs.io' ([Errno -3] Temporary failure in name resolution)")) +intersphinx inventory 'https://docs.python.org/3/objects.inv' not fetchable due to : HTTPSConnectionPool(host='docs.python.org', port=443): Max retries exceeded with url: /3/objects.inv (Caused by NameResolutionError(": Failed to resolve 'docs.python.org' ([Errno -3] Temporary failure in name resolution)")) /build/reproducible-path/gromacs-2024.4/admin/trigger-post-merge.py:53: UserWarning: This tool requires the `gitlab` package. Try `pip install python-gitlab`. warnings.warn( The following warnings were produced by Doxygen: @@ -366351,18 +365094,18 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/checkpointdata.h:247: warning: @copybrief or @copydoc target 'CheckpointData::scalar' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -366567,18 +365310,18 @@ [100%] Built target doxygen-xml /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-user.dir/DependInfo.cmake "--color=" +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/depend make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/dep-graphs-dot.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.4/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.4 -B /build/reproducible-path/gromacs-2024.4/build/documentation -o /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-user.dir/build.make docs/doxygen/CMakeFiles/doxygen-user.dir/build +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +/usr/bin/make -f docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build.make docs/doxygen/CMakeFiles/dep-graphs-dot.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/python3 /build/reproducible-path/gromacs-2024.4/docs/doxygen/graphbuilder.py -S /build/reproducible-path/gromacs-2024.4 -B /build/reproducible-path/gromacs-2024.4/build/documentation -o /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=user -P RunDoxygen.cmake NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. Running Doxygen... @@ -366588,9 +365331,9 @@ self, "\internal does not cover whole documentation" /build/reproducible-path/gromacs-2024.4/docs/doxygen/doxygenxml.py:356: SyntaxWarning: invalid escape sequence '\l' self, "\libinternal should not be used inside \internal" -Scanning source tree... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" +Scanning source tree... Reading source files... Reading Doxygen XML files... Writing graphs... @@ -366598,29 +365341,29 @@ make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' [100%] Built target dep-graphs-dot /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/depend -make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-full.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/documentation && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/CMakeFiles/doxygen-lib.dir/DependInfo.cmake "--color=" make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' +make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' /usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-full.dir/build.make docs/doxygen/CMakeFiles/doxygen-full.dir/build +/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs -make[4]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/documentation' -/usr/bin/make -f docs/doxygen/CMakeFiles/doxygen-lib.dir/build.make docs/doxygen/CMakeFiles/doxygen-lib.dir/build make[4]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/documentation' cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -E make_directory /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen/depgraphs cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=full -P RunDoxygen.cmake -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. -Running Doxygen... cd /build/reproducible-path/gromacs-2024.4/build/documentation/docs/doxygen && /usr/bin/cmake -DDOCTYPE=lib -P RunDoxygen.cmake -NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but verywarning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. - To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" +NOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but veryNOTE: You are using Doxygen version 1.9.8. The documentation is designed for 1.8.5. Other versions may or may not work, but very likely produce extra warnings. +Running Doxygen... likely produce extra warnings. Running Doxygen... warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" +warning: Tag 'MSCGEN_PATH' at line 40 of file 'Doxyfile-common' has become obsolete. + To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" libpath/shortest.c:324: triangulation failed libpath/shortest.c:324: triangulation failed The following warnings were produced by Doxygen: @@ -366639,12 +365382,12 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:97: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/selection/selectioncollection.cpp:964: warning: Member swap(SelectionCollection &lhs, SelectionCollection &rhs) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:81: warning: @copybrief or @copydoc target 'startsWith(const std::string &, const std::string &)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found @@ -367135,17 +365878,17 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:97: warning: @copybrief or @copydoc target 'readKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/pme.h:316: warning: unable to resolve reference to 'pme_gpu_supports_input' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found @@ -368021,20 +366764,20 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/applied_forces/electricfield.cpp:174: warning: @copybrief or @copydoc target 'IForceProvider::calculateForces()' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:118: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/fileio/checkpoint.h:123: warning: @copybrief or @copydoc target 'writeKvtCheckpointValue' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found -/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:183: warning: @copybrief or @copydoc target 'intToString(int)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:58: warning: unable to resolve reference to 'ChangeSettingType' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:403: warning: unable to resolve reference to 'SimdReal' for \ref command -/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:300: warning: unable to resolve reference to 'SimdReal' for \ref command +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:118: warning: @copybrief or @copydoc target 'fromString(const char *)' not found +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:98: warning: @copybrief or @copydoc target 'endsWith(const char *, const char *)' not found +/build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:142: warning: @copybrief or @copydoc target 'endsWith(const std::string &str, const char *suffix)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd_memory.h:154: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(pointer, pointer)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd_memory.h:163: warning: @copybrief or @copydoc target 'ArrayRef::ArrayRef(U)' not found /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:188: warning: @copybrief or @copydoc target 'intToString(int)' not found -/build/reproducible-path/gromacs-2024.4/src/gromacs/coordinateio/requirements.cpp:62: warning: unable to resolve reference to 'ChangeAtomsType' for \ref command +/build/reproducible-path/gromacs-2024.4/src/gromacs/selection/sm_insolidangle.cpp:99: warning: unable to resolve reference to 'sm_insolidangle' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/simd/include/gromacs/simd/simd.h:345: warning: unable to resolve reference to 'SimdInt32' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/filestream.h:158: warning: @copybrief or @copydoc target 'TextInputFile::TextInputFile(const std::string &)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/options/optionflags.h:107: warning: explicit link request to 'OptionFlag' could not be resolved @@ -368157,9 +366900,9 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmesplinespreadtest.cpp:85: warning: Member c_testSystems (variable) of namespace gmx::test::anonymous_namespace{pmesplinespreadtest.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmesolvetest.cpp:414: warning: Member registerDynamicalPmeSolveTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/ewald/tests/pmegathertest.cpp:429: warning: Member registerDynamicalPmeGatherTests(const Range< int > hardwareContextIndexRange) (function) of namespace gmx::test is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft.cpp:293: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/gpu_3dfft_cufftmp.cpp:102: warning: Member handleCufftError(cufftResult_t status, const char *msg) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/gpu_3dfft_sycl_vkfft.cpp:251: warning: Member launchVkFft(const DeviceBuffer< float > &realGrid, const DeviceBuffer< float > &complexGrid, NativeQueue queue, gmx_fft_direction fftDirection, VkFFTApplication *application, VkFFTLaunchParams *launchParams) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft.cpp:293: warning: Member FFTTest3DParameters (typedef) of namespace gmx::test::anonymous_namespace{fft.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft_mpi.cpp:72: warning: Member GpuFftTestParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft_mpi.cpp:77: warning: Member GpuFftTestGridParams (typedef) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/fft/tests/fft_mpi.cpp:79: warning: Member getGpuAwareMpiStatusForFftBackend(const FftBackend fftBackend) (function) of namespace gmx::test is not documented. @@ -368223,10 +366966,10 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:506: warning: Member getHardwareVersionFromIntelProductConfig(const IntelProductConfig productConfig) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:517: warning: Member getProductConfigFromPciExpressID(unsigned int pciExpressID) (function) of file device_management_sycl_intel_device_ids.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/device_management_sycl_intel_device_ids.cpp:129: warning: Member c_pciExpressIdsForProduct (variable) of file device_management_sycl_intel_device_ids.cpp is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/hardwaretopology.cpp:1099: warning: Member detectCpuLimit(const std::string &root="") (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/hardwaretopology.cpp:1180: warning: Member setMaxThreads(float cpuLimit, int topologyCpus, int systemCpus) (function) of namespace gmx::anonymous_namespace{hardwaretopology.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/simd_support.cpp:70: warning: Member simdString(SimdType s) (function) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/simd_support.cpp:199: warning: Member simdCompiled() (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/hardware/tests/mockhardwaretopology.cpp:162: warning: Member checkHardwareTopology(TestReferenceChecker *checker, const HardwareTopology &hwTop) (function) of namespace gmx::test::anonymous_namespace{mockhardwaretopology.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:67: warning: Member chooseSubGroupSizeForDevice(const DeviceInformation &deviceInfo) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/listed_forces_gpu_impl_gpu.cpp:61: warning: Member c_threadsPerBlock (variable) of file listed_forces_gpu_impl_gpu.cpp is not documented. @@ -368248,32 +366991,32 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:878: warning: Member bondedKernel(sycl::handler &cgh, const BondedGpuKernelParameters &kernelParams, const DeviceBuffer< t_iatom > gm_iatoms_[numFTypesOnGpu], float *__restrict__ gm_vTot, const t_iparams *__restrict__ gm_forceParams_, const sycl::float4 *__restrict__ gm_xq_, Float3 *__restrict__ gm_f_, Float3 *__restrict__ gm_fShift_) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:64: warning: Member c_deg2RadF (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/listed_forces_gpu_internal_sycl.cpp:65: warning: Member c_Pi (variable) of file listed_forces_gpu_internal_sycl.cpp is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/position_restraints.cpp:148: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/pairs.cpp:164: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp:200: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/bonded.cpp:3080: warning: Member CmapForceStructure (typedef) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/bonded.cpp:3082: warning: Member processCmapForceComponent(const gmx::RVec a, const gmx::RVec b, const real df, const real gaa, const real fga, const real gbb, const real hgb, const int dim) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/bonded.cpp:3098: warning: Member applyCmapForceComponent(const gmx::RVec forceComponent) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/bonded.cpp:3109: warning: Member accumulateCmapForces(const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, const gmx::RVec r_ij, const gmx::RVec r_kj, const gmx::RVec r_kl, const gmx::RVec a, const gmx::RVec b, gmx::RVec h, const real ra2r, const real rb2r, const real rgr, const real rg, const int ai, const int aj, const int ak, const int al, const real df, const int t1, const int t2) (function) of namespace anonymous_namespace{bonded.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/pairs.cpp:164: warning: Member sixthRoot(const real r) (function) of file pairs.cpp is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/pairs.cpp:200: warning: Member frHelper (variable) of namespace gmx::test::anonymous_namespace{pairs.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp:388: warning: Member IntegerTypes (typedef) of namespace anonymous_namespace{functions.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/listed_forces/tests/position_restraints.cpp:148: warning: Member c_emptyLambdas (variable) of namespace gmx::test::anonymous_namespace{position_restraints.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/include/gromacs/math/nrjac.h:55: warning: Member jacobi(double **a, int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/include/gromacs/math/nrjac.h:65: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/include/gromacs/math/nrjac.h:67: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.h is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/math/neldermead.cpp:97: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:52: warning: Member do_rotate(MatrixType a, int i, int j, int k, int l, double tau, double s) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:62: warning: Member jacobi(MatrixType a, const int n, double d[], MatrixType v) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:175: warning: Member jacobi(double **a, const int numDimensions, double *eigenvalues, double **eigenvectors, int *numRotations) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:185: warning: Member jacobi(gmx::ArrayRef< gmx::DVec > a, gmx::ArrayRef< double > eigenvalues, gmx::ArrayRef< gmx::DVec > eigenvectors) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/nrjac.cpp:194: warning: Member m_inv_gen(const real *m, int n, real *minv) (function) of file nrjac.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/optimization.cpp:60: warning: Member mcCormick(ArrayRef< const real > x) (function) of namespace gmx::test::anonymous_namespace{optimization.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/math/tests/functions.cpp:388: warning: Member IntegerTypes (typedef) of namespace anonymous_namespace{functions.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/math/neldermead.cpp:97: warning: Member defaultNelderMeadParameters (variable) of namespace gmx::anonymous_namespace{neldermead.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constr.cpp:85: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constr.cpp:156: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:84: warning: Member pvEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:86: warning: Member enthalpyEnergyFieldName (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.h:88: warning: Member virialEnergyFieldNames (variable) of file energyoutput.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/gpuforcereduction.h:62: warning: Member HAVE_GPU_FORCE_REDUCTION (macro definition) of file gpuforcereduction.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/leapfrog_gpu_internal_sycl.cpp:169: warning: unable to resolve reference to 'NumTempScaleValues' for \ref command /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/lincs_gpu_internal_sycl.cpp:451: warning: Member launchLincsKernel(const DeviceStream &deviceStream, const int numConstraintsThreads, Args &&... args) (function) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constr.cpp:85: warning: Member c_pbcs (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constr.cpp:156: warning: Member c_constraintsTestSystemList (variable) of namespace gmx::test::anonymous_namespace{constr.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/tests/constrtestrunners.h:58: warning: Member GPU_CONSTRAINTS_SUPPORTED (macro definition) of file constrtestrunners.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.cpp:93: warning: Member boxs_nm (variable) of file energyoutput.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdlib/energyoutput.cpp:95: warning: Member tricl_boxs_nm (variable) of file energyoutput.cpp is not documented. @@ -368319,13 +367062,13 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/awh_history.cpp:121: warning: Member doCheckpoint(CheckpointData< operation > checkpointData, CorrelationGridHistory *correlationGridHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/awh_history.cpp:142: warning: Member doCheckpointData(CheckpointData< operation > checkpointData, AwhBiasHistory *awhBiasHistory) (function) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/awh_history.cpp:66: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{awh_history.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/forcebuffers.cpp:55: warning: Member c_forces (variable) of namespace gmx is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp:139: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:69: warning: Member makeFepvals(const std::vector< double > &lambdaVdw, const std::vector< double > &lambdaCoul) (function) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:60: warning: Member c_numLambdas (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:62: warning: Member dhdlVdw (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:63: warning: Member dhdlCoul (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/enerdata.cpp:65: warning: Member dhdlLinearZero (variable) of namespace gmx::anonymous_namespace{enerdata.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/forcebuffers.cpp:55: warning: Member c_forces (variable) of namespace gmx is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/mdtypes/tests/multipletimestepping.cpp:139: warning: Member simpleMtsOpts() (function) of namespace gmx::test::anonymous_namespace{multipletimestepping.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/energydata.cpp:402: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{energydata.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/expandedensembleelement.cpp:129: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{expandedensembleelement.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator/firstorderpressurecoupling.cpp:179: warning: Member c_currentVersion (variable) of namespace gmx::anonymous_namespace{firstorderpressurecoupling.cpp} is not documented. @@ -368541,6 +367284,10 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:212: warning: Member gmx_mtop_atomloop_block_t (typedef) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:216: warning: Member gmx_mtop_atomloop_block_init(const gmx_mtop_t &mtop) (function) of file mtop_atomloops.h is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/include/gromacs/topology/mtop_atomloops.h:231: warning: Member gmx_mtop_atomloop_block_next(gmx_mtop_atomloop_block_t aloop, const t_atom **atom, int *nmol) (function) of file mtop_atomloops.h is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:67: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:74: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:81: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:95: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:192: warning: Member SimulationParticleTestParameters (typedef) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:124: warning: Member checkParticleValue(TestReferenceChecker *checker, bool haveBState, const T &valueA, const T &valueB, const std::string &fieldName) (function) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:137: warning: Member checkParticleMiscInfo(TestReferenceChecker *checker, ParticleType type, gmx::Index resind, int atomnumber, const std::string &elem) (function) of file atoms.cpp is not documented. @@ -368551,10 +367298,6 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:198: warning: Member testParticleChargeTwoState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:199: warning: Member testParticleTypeValueOneState (variable) of file atoms.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/atoms.cpp:200: warning: Member testParticleTypeValueTwoState (variable) of file atoms.cpp is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:67: warning: Member checkIndexGroup(TestReferenceChecker *checker, const IndexGroup &group) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:74: warning: Member checkBlocks(TestReferenceChecker *checker, ArrayRef< const IndexGroup > blocks) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:81: warning: Member compareBlocks(ArrayRef< const IndexGroup > one, ArrayRef< const IndexGroup > two) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/topology/tests/index.cpp:95: warning: Member checkFileMatch(TestReferenceChecker *checker, const std::string &fileName, const std::string &fullPath) (function) of namespace gmx::test::anonymous_namespace{index.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/topology/symtab.cpp:326: warning: Member close_symtab(t_symtab gmx_unused *symtab) (function) of file symtab.cpp is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/dssp.cpp:73: warning: Member DsspTestParamsDsspNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/trajectoryanalysis/tests/dssp.cpp:74: warning: Member DsspTestParamsGromacsNB (typedef) of namespace gmx::test::anonymous_namespace{dssp.cpp} is not documented. @@ -368591,6 +367334,15 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:220: warning: Member toString(unsigned char t) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/include/gromacs/utility/strconvert.h:224: warning: Member toString(std::string t) (function) of namespace gmx is not documented. warning: Included by graph for 'textwriter.h' not generated, too many nodes (53), threshold is 50. Consider increasing DOT_GRAPH_MAX_NODES. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:74: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. +/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator_impl.h:85: warning: Member EXPECT_EQ(0, reinterpret_cast< std::size_t >(p) &this->mask(a)) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator_impl.h:86: warning: Member deallocate(p, 1000) (function) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator_impl.h:93: warning: Member v(10) (function) of namespace gmx::test is not documented. @@ -368604,15 +367356,6 @@ /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator_impl.h:83: warning: Member p (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/alignedallocator_impl.h:126: warning: Member data (variable) of namespace gmx::test is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/cstringutil.cpp:100: warning: Member testInplace(F f, const char *input, const char *expectedOutput) (function) of namespace gmx::test::anonymous_namespace{cstringutil.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:70: warning: Member c_int16ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:71: warning: Member c_int32Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:72: warning: Member c_int32ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:73: warning: Member c_int64Value (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:74: warning: Member c_int64ValueSwapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:76: warning: Member c_intAndFloat32 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:77: warning: Member c_intAndFloat64 (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:79: warning: Member c_intAndFloat32Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. -/build/reproducible-path/gromacs-2024.4/src/gromacs/utility/tests/inmemoryserializer.cpp:80: warning: Member c_intAndFloat64Swapped (variable) of namespace gmx::test::anonymous_namespace{inmemoryserializer.cpp} is not documented. /build/reproducible-path/gromacs-2024.4/src/gromacs/utility/stringutil.cpp:132: warning: Member formatString(gmx_fmtstr const char *fmt,...) (function) of namespace gmx is not documented. /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:400: warning: @copybrief or @copydoc target 'replaceAll(const std::string &, const char *, const char *)' not found /build/reproducible-path/gromacs-2024.4/api/legacy/include/gromacs/utility/stringutil.h:417: warning: @copybrief or @copydoc target 'replaceAllWords(const std::string &, const char *, const char *)' not found @@ -369939,7 +368682,7 @@ dh_testroot dh_prep dh_installdirs -/usr/bin/make -j20 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp +/usr/bin/make -j42 -C build/mpi install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/cmake -P /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/VerifyGlobs.cmake /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/mpi --check-build-system CMakeFiles/Makefile.cmake 0 @@ -369947,112 +368690,110 @@ /usr/bin/make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +[ 2%] Built target tng_io_obj +[ 2%] Built target scanner make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build /usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 0%] Built target scanner -[ 0%] Built target release-version-info [ 4%] Built target thread_mpi -[ 4%] Built target tng_io_obj -[ 4%] Built target lmfit_objlib -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -[ 8%] Built target colvars_objlib -[ 8%] Built target options -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 8%] Built target energyanalysis -[ 8%] Built target linearalgebra +[ 4%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 4%] Built target energyanalysis +[ 4%] Built target mdrun_objlib +[ 4%] Built target lmfit_objlib +[ 4%] Built target gmx_objlib +[ 4%] Built target options +[ 8%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 8%] Built target mdrun_objlib -[ 8%] Built target gmx_objlib [ 8%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend @@ -370066,11 +368807,13 @@ make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build +[ 8%] Built target taskassignment +[ 8%] Built target release-version-info make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 8%] Built target taskassignment [ 11%] Built target modularsimulator /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -370083,84 +368826,84 @@ [ 95%] Built target libgromacs /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/depend /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build [ 95%] Built target gmxapi +[ 95%] Built target gmx /usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -[ 95%] Built target gmx +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build [ 97%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_resources.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +[ 97%] Built target methane-water-integration [100%] Built target gmxapi_extension_resources make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/depend -[100%] Built target _gmxapi /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/depend -[100%] Built target argon-forces-integration make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/DependInfo.cmake "--color=" -[100%] Built target methane-water-integration +cd /build/reproducible-path/gromacs-2024.4/build/mpi && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp /build/reproducible-path/gromacs-2024.4/build/mpi/python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build +/usr/bin/make -f python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build.make python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. +make[3]: Nothing to be done for 'python_packaging/gmxapi/CMakeFiles/_gmxapi.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[100%] Built target argon-forces-integration make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +/usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' /usr/bin/make -f python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build.make python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_ensemblepotential.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +[100%] Built target _gmxapi [100%] Built target gmxapi_extension_ensemblepotential +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' +make[3]: Nothing to be done for 'python_packaging/sample_restraint/src/cpp/CMakeFiles/gmxapi_extension_test.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' [100%] Built target gmxapi_extension_test /usr/bin/make -f python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/build.make python_packaging/sample_restraint/src/pythonmodule/CMakeFiles/gmxapi_extension.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi' @@ -370183,452 +368926,452 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README.tutor -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ps.m2p --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.zsh @@ -370643,55 +369386,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session/resources.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/tpr.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/basicdefinitions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/setup.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi.so.9 @@ -370707,110 +369450,110 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion-gmx_mpi.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- 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Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi' -/usr/bin/make -j20 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp +/usr/bin/make -j42 -C build/mpi-dp install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/mpi-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/mpi-dp/CMakeFiles /build/reproducible-path/gromacs-2024.4/build/mpi-dp//CMakeFiles/progress.marks @@ -370818,108 +369561,108 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs 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Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/mpi-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp 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src/gromacs/CMakeFiles/tng_io_obj.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build -[ 2%] Built target thread_mpi -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 2%] Built target lmfit_objlib -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 4%] Built target tng_io_obj -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -[ 4%] Built target energyanalysis make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -[ 4%] Built target release-version-info -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -[ 6%] Built target linearalgebra make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -[ 8%] Built target options +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build +[ 2%] Built target tng_io_obj +[ 2%] Built target lmfit_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 2%] Built target scanner +[ 2%] Built target release-version-info +[ 4%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/mpi-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" -[ 8%] Built target mdrun_objlib -[ 12%] Built target colvars_objlib +[ 4%] Built target mdrun_objlib +[ 6%] Built target thread_mpi +[ 6%] Built target gmx_objlib +[ 6%] Built target energyanalysis +[ 8%] Built target options make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build -[ 12%] Built target gmx_objlib +[ 12%] Built target colvars_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' @@ -370957,39 +369700,39 @@ /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/depend /usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib 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'/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' +[ 95%] Built target gmx +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -[ 95%] Built target gmx [ 97%] Built target gmxapi make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' [100%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' cd /build/reproducible-path/gromacs-2024.4/build/mpi-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/mpi-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. @@ -371008,452 +369751,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: 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--- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.zsh @@ -371468,55 +370211,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/setup.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_mpi_d.so.9 @@ -371532,110 +370275,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion-gmx_mpi_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- 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Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 -- 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Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/mpi-dp' -/usr/bin/make -j20 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp +/usr/bin/make -j42 -C build/basic install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/basic --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles /build/reproducible-path/gromacs-2024.4/build/basic//CMakeFiles/progress.marks @@ -371644,115 +370387,115 @@ /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/CMakeFiles/colvars_objlib.dir/DependInfo.cmake "--color=" +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 3%] Built target thread_mpi -[ 3%] Built target scanner -[ 5%] Built target tng_io_obj -/usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" -[ 7%] Built target release-version-info -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -[ 7%] Built target linearalgebra -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" -[ 7%] Built target lmfit_objlib -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/programs /build/reproducible-path/gromacs-2024.4/build/basic/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 11%] Built target colvars_objlib +make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/build +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +[ 0%] Built target scanner +[ 0%] Built target energyanalysis +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 13%] Built target options make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build +[ 0%] Built target lmfit_objlib +[ 3%] Built target thread_mpi +[ 3%] Built target linearalgebra +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 13%] Built target energyanalysis +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -[ 13%] Built target mdrun_objlib -[ 15%] Built target pulling +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +[ 7%] Built target release-version-info +[ 7%] Built target tng_io_obj +[ 9%] Built target options +[ 9%] Built target mdrun_objlib +[ 11%] Built target gmx_objlib +[ 15%] Built target colvars_objlib +[ 16%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/DependInfo.cmake "--color=" -[ 16%] Built target gmx_objlib make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/src/gromacs/modularsimulator 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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +/usr/bin/make -f share/template/CMakeFiles/template.dir/build.make share/template/CMakeFiles/template.dir/build +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Nothing to be done for 'share/template/CMakeFiles/template.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' +make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' -make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make 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api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' /usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend -cd /build/reproducible-path/gromacs-2024.4/build/basic && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic' 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'/build/reproducible-path/gromacs-2024.4/build/basic' make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' @@ -371847,452 +370590,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: 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-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat 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--- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.zsh @@ -372300,100 +371043,100 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/demux.pl -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/xplor2gmx.pl -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionenums.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selection.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/nbsearch.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/indexutil.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/position.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectioncollection.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoption.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectory --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/restraint --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/confio.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/filetypes.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/trxio.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/pdbio.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/oenv.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/tpxio.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/idef.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/topology_enums.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/index.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/atomprop.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/symtab.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/block.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/ifunc.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/atoms.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/topology.h +-- Installing: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/programcontext.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/exceptions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/basedefinitions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/fileptr.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/listoflists.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/current_function.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/programcontext.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes/md_enums.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdtypes/inputrec.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/utility/futil.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectory +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectory/trajectoryframe.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/forcefieldparameters.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/index.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/topology.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/ifunc.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/topology_enums.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/atoms.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/symtab.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/block.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/idef.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/topology/atomprop.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/restraint +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/restraint/restraintpotential.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/optionflags.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/basicoptions.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/timeunitmanager.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/options.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/basicoptions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/filenameoption.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/optionfiletype.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/abstractoption.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionsbehavior.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionscontainer.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ioptionscontainerwithsections.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/abstractoption.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/optionfiletype.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/ivaluestore.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/pbcutil --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/pbcutil/pbc.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/do_fit.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/vectypes.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/utilities.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/functions.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/vec.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/units.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/filenameoption.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/filenameoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/options/optionflags.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/lifetime.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/average.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/plot.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/histogram.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/modules/displacement.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/arraydata.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h --- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/dataframe.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/datamodule.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/abstractdata.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/analysisdata/analysisdata.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/vectypes.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/do_fit.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/utilities.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/vec.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/functions.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/math/units.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/pbcutil +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/pbcutil/pbc.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/cmdlinerunner.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysissettings.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/analysismodule.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/trajectoryanalysis/topologyinformation.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectioncollection.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoptionbehavior.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/indexutil.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/nbsearch.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoption.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selection.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionenums.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/selectionoptionmanager.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/selection/position.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/oenv.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/filetypes.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/trxio.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/confio.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/tpxio.h +-- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/fileio/pdbio.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/libgromacs_export.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgmxapi.so.0.4.0 @@ -372404,55 +371147,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/setup.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/fwd.hpp -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/external/boost/stl_interfaces/iterator_interface.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h @@ -372470,110 +371213,110 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion-gmx.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bundle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: 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Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic' -/usr/bin/make -j20 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp +/usr/bin/make -j42 -C build/basic-dp install DESTDIR=/build/reproducible-path/gromacs-2024.4/debian/tmp make[1]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/cmake -S/build/reproducible-path/gromacs-2024.4 -B/build/reproducible-path/gromacs-2024.4/build/basic-dp --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles /build/reproducible-path/gromacs-2024.4/build/basic-dp//CMakeFiles/progress.marks @@ -372581,110 +371324,110 @@ make[2]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/depend /usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/depend +/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/selection/CMakeFiles/scanner.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles/release-version-info.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/CMakeFiles/thread_mpi.dir/build.make src/gromacs/CMakeFiles/thread_mpi.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/tng_io_obj.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/CMakeFiles/lmfit_objlib.dir/build.make src/gromacs/CMakeFiles/lmfit_objlib.dir/depend /usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/depend +/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/lmfit_objlib.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/CMakeFiles/thread_mpi.dir/DependInfo.cmake "--color=" /usr/bin/make -f src/gromacs/options/CMakeFiles/options.dir/build.make src/gromacs/options/CMakeFiles/options.dir/depend -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/DependInfo.cmake "--color=" -/usr/bin/make -f src/gromacs/selection/CMakeFiles/scanner.dir/build.make src/gromacs/selection/CMakeFiles/scanner.dir/build +/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp 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'/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/options/CMakeFiles/options.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs 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+make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f CMakeFiles/release-version-info.dir/build.make CMakeFiles/release-version-info.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4 && /usr/bin/cmake -D PYTHON_EXECUTABLE=/usr/bin/python3 -D PROJECT_VERSION=2024.4-Debian_2024.4_1 -D PROJECT_SOURCE_DIR=/build/reproducible-path/gromacs-2024.4 -D VERSION_CMAKEIN=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo-partial.cmake.cmakein -D VERSION_OUT=/build/reproducible-path/gromacs-2024.4/build/basic-dp/VersionInfo.cmake -D VERSION_STRING_OF_FORK=Debian-2024.4-1 -P /build/reproducible-path/gromacs-2024.4/cmake/gmxGenerateVersionInfoWithoutGit.cmake +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/selection/CMakeFiles/scanner.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/depend -make[3]: 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/build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/lmfit_objlib.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/thread_mpi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/colvars_objlib.dir/build.make src/gromacs/CMakeFiles/colvars_objlib.dir/build make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/CMakeFiles/tng_io_obj.dir/build.make src/gromacs/CMakeFiles/tng_io_obj.dir/build -/usr/bin/make -f src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build.make src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/tng_io_obj.dir/build'. +make[3]: Nothing to be done for 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src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/linearalgebra/CMakeFiles/linearalgebra.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 0%] Built target scanner +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 0%] Built target lmfit_objlib +[ 1%] Built target tng_io_obj make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/options/CMakeFiles/options.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 0%] Built target scanner -/usr/bin/make -f src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build.make src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build +[ 5%] Built target thread_mpi make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/energyanalysis/CMakeFiles/energyanalysis.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/CMakeFiles/colvars_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 3%] Built target thread_mpi -[ 3%] Built target release-version-info -[ 3%] Built target lmfit_objlib -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/depend -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/depend -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/mdrun_objlib.dir/DependInfo.cmake "--color=" -[ 5%] Built target tng_io_obj -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx_objlib.dir/DependInfo.cmake "--color=" -[ 5%] Built target linearalgebra -[ 9%] Built target colvars_objlib -[ 11%] Built target options +[ 5%] Built target release-version-info +[ 5%] Built target energyanalysis +[ 5%] Built target mdrun_objlib +[ 7%] Built target options +[ 7%] Built target linearalgebra /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/pulling/CMakeFiles/pulling.dir/DependInfo.cmake "--color=" +[ 11%] Built target colvars_objlib make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/mdrun_objlib.dir/build.make src/programs/CMakeFiles/mdrun_objlib.dir/build +/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/mdrun_objlib.dir/build'. +make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 11%] Built target energyanalysis make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/pulling/CMakeFiles/pulling.dir/build.make src/gromacs/pulling/CMakeFiles/pulling.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/gromacs/pulling/CMakeFiles/pulling.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx_objlib.dir/build.make src/programs/CMakeFiles/gmx_objlib.dir/build -[ 11%] Built target mdrun_objlib -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx_objlib.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' [ 11%] Built target gmx_objlib [ 13%] Built target pulling /usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/depend @@ -372694,16 +371437,16 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build.make src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -[ 15%] Built target modularsimulator +make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build.make src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'src/gromacs/taskassignment/CMakeFiles/taskassignment.dir/build'. +make[3]: Nothing to be done for 'src/gromacs/modularsimulator/CMakeFiles/modularsimulator.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 15%] Built target modularsimulator [ 15%] Built target taskassignment /usr/bin/make -f src/gromacs/CMakeFiles/libgromacs.dir/build.make src/gromacs/CMakeFiles/libgromacs.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' @@ -372720,45 +371463,45 @@ make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs /build/reproducible-path/gromacs-2024.4/build/basic-dp/src/programs/CMakeFiles/gmx.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" -make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/gmxapi/CMakeFiles/gmxapi.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build -make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/CMakeFiles/nblib.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f src/programs/CMakeFiles/gmx.dir/build.make src/programs/CMakeFiles/gmx.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'src/programs/CMakeFiles/gmx.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/make -f api/gmxapi/CMakeFiles/gmxapi.dir/build.make api/gmxapi/CMakeFiles/gmxapi.dir/build -[ 94%] Built target nblib +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +/usr/bin/make -f api/nblib/CMakeFiles/nblib.dir/build.make api/nblib/CMakeFiles/nblib.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Nothing to be done for 'api/gmxapi/CMakeFiles/gmxapi.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +make[3]: Nothing to be done for 'api/nblib/CMakeFiles/nblib.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 94%] Built target gmx +[ 98%] Built target gmxapi +[ 98%] Built target nblib /usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/depend -[ 96%] Built target gmx +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/argon-forces-integration.dir/DependInfo.cmake "--color=" -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/depend make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' cd /build/reproducible-path/gromacs-2024.4/build/basic-dp && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/gromacs-2024.4 /build/reproducible-path/gromacs-2024.4/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples /build/reproducible-path/gromacs-2024.4/build/basic-dp/api/nblib/samples/CMakeFiles/methane-water-integration.dir/DependInfo.cmake "--color=" -[ 98%] Built target gmxapi make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -/usr/bin/make -f api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build.make api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build +/usr/bin/make -f api/nblib/samples/CMakeFiles/methane-water-integration.dir/build.make api/nblib/samples/CMakeFiles/methane-water-integration.dir/build make[3]: Entering directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' -make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/argon-forces-integration.dir/build'. +make[3]: Nothing to be done for 'api/nblib/samples/CMakeFiles/methane-water-integration.dir/build'. make[3]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' +[ 98%] Built target argon-forces-integration [100%] Built target methane-water-integration -[100%] Built target argon-forces-integration make[2]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/gromacs-2024.4/build/basic-dp/CMakeFiles 0 /usr/bin/make -f CMakeFiles/Makefile2 preinstall @@ -372771,452 +371514,452 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README.tutor -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/README_FreeEnergyModifications.txt -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atom_nom.tbl --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ps.m2p --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnanonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tips3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.r2b -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ffnabonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/cmap.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.n.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/lipids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a5.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/elements.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/edissoc.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/charmm27.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber96.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a2.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos45a3.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-12.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdw-msms.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/random.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/specbond.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffnonbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/methanol.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ethanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG53a6.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber94.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/electroneg.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/urea.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/1propanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/tip5pe.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/oplsaa.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/defselection.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/atommass.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ss.map +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomname2type.n2t +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a5.ff/aminoacids.vsd -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/atomtypes.atp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tmcl.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/ff_dum.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/popc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/dppc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip4p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos54a7.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/vdwradii.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-8.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc216.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/bonds.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa-n.tst +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/scatteringfactors.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.dtd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/ffbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/urea.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber03.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/export.dlg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/xlateat.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residues.xml +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-11.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip5p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sw.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amberGS.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.gro +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/dgsolv.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/cb-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ha-shift.dat -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexspc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos53a6.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/atomtypes.atp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ffnonbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ff_dum.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.c.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/aminoacids.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/gromos43a1.ff/methanol216.gro --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/co-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/nsfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-10.xvg +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/sfactor.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/residuetypes.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a1.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/surface.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/README +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/spce.itp +-- Up-to-date: 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/build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip5p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/tip4p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/rna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.r2b +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/dna.arn +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99sb-ildn.ff/aminoacids.vsd +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffoplsaa.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/phbres.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/refi_aa.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/table6-9.xvg -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/atomtypes.atp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spce.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffbonded.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.rtp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ffnonbonded.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.rtp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/urea.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.n.tdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/ions.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4pew.itp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip5p.itp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip4p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/spc.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.c.tdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/rna.arn -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.r2b --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.rtp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.hdb -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/dna.arn --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/forcefield.doc --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/tip3p.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG43a2.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/flexwat-ferguson.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ffG45a3.itp --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/ca-shift.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.hdb +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/watermodels.dat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/gromacs/top/amber99.ff/aminoacids.vsd -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/GMXRC.zsh @@ -373231,55 +371974,55 @@ -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config-version.cmake -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/cmake/gmxapi/gmxapi-config.cmake -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session/resources.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/context.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/gmxapi_mpi.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/session.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/exceptions.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdmodule.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/md/mdsignals.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapi.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gmxapicompat.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/status.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/compat/mdparams.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/gromacsfwd.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/system.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/version.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gmxapi/mpi/resourceassignment.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0.1.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so.0 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libnblib_gmx.so -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/tpr.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/basicdefinitions.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/util.hpp +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/traits.hpp -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/util/setup.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particletype.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/gmxcalculatorcpu.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/integrator.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/vector.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/topology.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/calculator.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/definitions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/listed_forces/bondtypes.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nbnxmsetuphelpers.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/simulationstate.h --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/interactions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/nblib.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/kerneloptions.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/particlesequencer.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/exception.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/molecules.h +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/nblib/box.h -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/include/gromacs/mdrun/simulationinputhandle.h -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.9.0.0 -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/x86_64-linux-gnu/libgromacs_d.so.9 @@ -373295,108 +372038,108 @@ -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion.bash -- Installing: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx-completion-gmx_d.bash -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hydorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tcaf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spol.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dipoles.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-clustsize.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dyecoupl.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densmap.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-h2order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-densorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-analyze.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-check.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-trj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rmsdist.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-wheel.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rama.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-confrms.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saltbr.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rdf.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helix.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-spatial.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-anaeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genrestr.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdrun.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-editconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pairdist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genconf.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bundle.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-current.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-angle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-grompp.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-energy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-solvate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sasa.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-vanhove.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nonbonded-benchmark.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sham.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mdmat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dump.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dos.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-saxs-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-eneconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-polystat.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bundle.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-select.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmens.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-helixorient.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjorder.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gangle.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rms.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dssp.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-genion.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-x2top.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-density.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmeig.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-bar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dump.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-tune_pme.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_ndx.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-gyrate.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-lie.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sans-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-xpm2ps.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjconv.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-convert-tpr.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-extract-cluster.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-disre.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-chi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-nmtraj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sigeps.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-report-methods.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-help.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trjcat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-principal.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-potential.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-covar.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-trajectory.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-traj.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-enemat.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pdb2gmx.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-velacc.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-energy.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-distance.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mk_angndx.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-mindist.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-sorient.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-dielectric.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-filter.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-make_edi.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-freevolume.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-cluster.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-order.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-msd.1 +-- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-pme_error.1 -- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-scattering.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-hbond-legacy.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-awh.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-rotacf.1 --- Up-to-date: /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/share/man/man1/gmx-insert-molecules.1 make[1]: Leaving directory '/build/reproducible-path/gromacs-2024.4/build/basic-dp' chrpath -d /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx_mpi /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/bin/gmx_mpi_d chrpath -d /build/reproducible-path/gromacs-2024.4/debian/tmp/usr/lib/*/libgromacs_mpi*.so.* @@ -373424,7 +372167,7 @@ Now scanning "/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc", found 23450 files. Now have 23450 files in total. Removed 0 files due to nonunique device and inode. -Total size is 376882780 bytes or 359 MiB +Total size is 376894930 bytes or 359 MiB Removed 7953 files due to unique sizes from list. 15497 files left. Now eliminating candidates based on first bytes: removed 3350 files from list. 12147 files left. Now eliminating candidates based on last bytes: removed 1749 files from list. 10398 files left. @@ -373435,8264 +372178,8264 @@ Now making symbolic links. creating Making 4129 links. symlinks -r -s -c /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/ -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classEwaldBoxZScaler-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classEwaldBoxZScaler-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classEwaldBoxZScaler-members.xhtml -> ../html-full/classEwaldBoxZScaler-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9706143f1a9672f55fea9dcef926a9b9_dep.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_9706143f1a9672f55fea9dcef926a9b9_dep.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9706143f1a9672f55fea9dcef926a9b9_dep.svg -> ../html-full/dir_9706143f1a9672f55fea9dcef926a9b9_dep.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_70251a2c68847dfb31098c2d75e23710_dep.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_70251a2c68847dfb31098c2d75e23710_dep.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_70251a2c68847dfb31098c2d75e23710_dep.svg -> ../html-full/dir_70251a2c68847dfb31098c2d75e23710_dep.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setenv_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/setenv_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setenv_8h__incl.svg -> ../html-full/setenv_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_148.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_296.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_148.svg -> ../html-full/inherit_graph_296.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/alignedallocator__impl_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/alignedallocator__impl_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/alignedallocator__impl_8h__incl.svg -> ../html-full/alignedallocator__impl_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/valuestore_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/valuestore_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/valuestore_8h__incl.svg -> ../html-full/valuestore_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plus.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/plus.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/plus.svg -> ../html-full/plus.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ToleranceError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ToleranceError__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ToleranceError__inherit__graph.svg -> ../html-full/classgmx_1_1ToleranceError__coll__graph.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__restraint.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/group__module__restraint.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__restraint.svg -> ../html-full/group__module__restraint.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Update-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Update-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Update-members.xhtml -> ../html-full/classgmx_1_1Update-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionstoragetemplate_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/optionstoragetemplate_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionstoragetemplate_8h__incl.svg -> ../html-full/optionstoragetemplate_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/real_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/real_8h.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/real_8h.xhtml -> ../html-full/real_8h.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4FBool.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool.xhtml -> ../html-full/classgmx_1_1Simd4FBool.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_326.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_538.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_326.svg -> ../html-full/inherit_graph_538.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basedefinitions_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/basedefinitions_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/basedefinitions_8h__incl.svg -> ../html-full/basedefinitions_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LegacyEnumOption-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LegacyEnumOption-members.xhtml -> ../html-full/classgmx_1_1LegacyEnumOption-members.xhtml -absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_403.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_137.svg -> ../html-lib/inherit_graph_403.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_func_h.xhtml -> ../html-lib/namespacemembers_func_h.xhtml +absolute: 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../html-lib/classgmx_1_1SetTimeStep.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1BenchmarkSystem.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1BenchmarkSystem.xhtml -> ../html-lib/structgmx_1_1BenchmarkSystem.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetStartTime__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetStartTime__coll__graph.svg 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_85.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_347.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_85.svg -> ../html-full/inherit_graph_347.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.css -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/doxygen.css +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/doxygen.css -> ../html-full/doxygen.css +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/functions_func_z.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionManager__coll__graph.svg -> ../html-full/classgmx_1_1FileNameOptionManager__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_30.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_112.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_30.svg -> ../html-full/inherit_graph_112.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_b0856f6b0d80ccb263b2f415c91f9e17_dep.svg +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1CommandLineParser-members.xhtml -> ../html-full/classgmx_1_1CommandLineParser-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionfiletype_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/optionfiletype_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/optionfiletype_8h.xhtml -> ../html-lib/optionfiletype_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1UserInputError__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__inherit__graph.svg -> ../html-full/classgmx_1_1UserInputError__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSimulationGroups-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structSimulationGroups-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structSimulationGroups-members.xhtml -> ../html-full/structSimulationGroups-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysissettings_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysissettings_8h.xhtml 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000146_000007.xhtml -> ../html-lib/dir_000147_000007.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_59.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_29.png -> ../html-full/form_59.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAnalysisArrayData__coll__graph.svg +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_j.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_j.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/namespacemembers_j.xhtml -> ../html-full/namespacemembers_j.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/seed_8h__dep__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/seed_8h__dep__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/seed_8h__dep__incl.svg -> ../html-lib/seed_8h__dep__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/jquery.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/jquery.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/jquery.js -> ../html-full/jquery.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml -> ../html-full/structgmx_1_1StaticLog2_3_010_01_4-members.xhtml +absolute: 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../html-lib/classgmx_1_1TextLineWrapper.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml -> ../html-full/classgmx_1_1NormalDistribution_1_1param__type-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputRequirementOptionDirector.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1OutputRequirementOptionDirector.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OutputRequirementOptionDirector.xhtml -> ../html-lib/classgmx_1_1OutputRequirementOptionDirector.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForceHelperBuffers-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers-members.xhtml -> ../html-full/classForceHelperBuffers-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/coordinatefile_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/coordinatefile_8h.xhtml 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_167.svg -> ../html-full/inherit_graph_866.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000127_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000128_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000127_000002.xhtml -> ../html-lib/dir_000128_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlinerunner_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h.xhtml -> ../html-lib/cmdlinerunner_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1DoubleOption__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1DoubleOption__inherit__graph.svg -> ../html-full/classgmx_1_1DoubleOption__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1UserInputError__coll__graph.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1SelectionTopologyProperties-members.xhtml -> ../html-full/structgmx_1_1SelectionTopologyProperties-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_0.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_0.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_0.png -> ../html-full/form_0.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000140_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000141_000002.xhtml +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> 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+changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1c.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_d.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_e.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_a.js -> ../../html-lib/search/defines_e.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_1d.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_1a.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_a.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_7.js -> ../../html-lib/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_13.js -> ../../html-lib/search/typedefs_13.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_9.js -> ../../html-lib/search/enumvalues_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> ../../html-lib/search/defines_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_9.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/classes_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/classes_8.js -> ../../html-lib/search/classes_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/variables_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/variables_9.js -> ../../html-lib/search/variables_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> ../../html-lib/search/all_1c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_4.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_a.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_9.js -> ../../html-lib/search/functions_a.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/all_2.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_11.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_11.js -> ../../html-lib/search/enumvalues_11.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_1.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/related_0.js -> ../../html-lib/search/related_1.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_7.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_7.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1APIError-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1APIError-members.xhtml -> ../html-full/classgmx_1_1APIError-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOption__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FloatOption__coll__graph.svg -> ../html-full/classgmx_1_1FloatOption__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setforces_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/setforces_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/setforces_8h.xhtml -> ../html-lib/setforces_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1AbstractAverageHistogram__coll__graph.svg -> ../html-full/classgmx_1_1AbstractAverageHistogram__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18_dark.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_31_dark.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18_dark.png -> ../html-full/form_31_dark.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_5.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/msc_inline_mscgraph_10.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/msc_inline_mscgraph_5.svg -> ../html-full/msc_inline_mscgraph_10.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000009_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000009_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000009_000002.xhtml -> ../html-lib/dir_000009_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/iframeconverter_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/iframeconverter_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/iframeconverter_8h__incl.svg -> ../html-full/iframeconverter_8h__incl.svg +absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1StaticLog2-members.xhtml -> ../html-full/structgmx_1_1StaticLog2-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_206.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1023.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_206.svg -> ../html-full/inherit_graph_1023.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/restraintpotential_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/restraintpotential_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/restraintpotential_8h__incl.svg -> ../html-full/restraintpotential_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classForceHelperBuffers.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classForceHelperBuffers.xhtml -> ../html-full/classForceHelperBuffers.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_109.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_474.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_109.svg -> ../html-full/inherit_graph_474.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_171.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_878.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_171.svg -> ../html-full/inherit_graph_878.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_221.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1066.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_221.svg -> ../html-full/inherit_graph_1066.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml -> ../html-full/dir_34dd9222320d41e3c3d43a608989ea3b.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1SetPrecision__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1SetPrecision__coll__graph.svg 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_64.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_226.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/inherit_graph_64.svg -> ../html-full/inherit_graph_226.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000069.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000145_000070.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000144_000069.xhtml -> ../html-lib/dir_000145_000070.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000017_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000017_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000017_000002.xhtml -> ../html-full/dir_000017_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/normaldistribution_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/normaldistribution_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/normaldistribution_8h__incl.svg -> ../html-full/normaldistribution_8h__incl.svg +absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structgmx_1_1GromppMtsOpts-members.xhtml -> ../html-full/structgmx_1_1GromppMtsOpts-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/lifetime_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/lifetime_8h.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/lifetime_8h.xhtml -> ../html-lib/lifetime_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/analysisdata_8h.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/analysisdata_8h.xhtml +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/selectionoptionmanager_8h.xhtml -> ../html-lib/selectionoptionmanager_8h.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structNbnxnPairlistCpuWork-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structNbnxnPairlistCpuWork-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structNbnxnPairlistCpuWork-members.xhtml -> ../html-full/structNbnxnPairlistCpuWork-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1RangeError-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1RangeError-members.xhtml 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__random.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/group__module__random.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/group__module__random.xhtml -> ../html-lib/group__module__random.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_31.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/form_18.png -> ../html-full/form_31.png +absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__excl__t-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structnbnxn__excl__t-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/structnbnxn__excl__t-members.xhtml -> ../html-full/structnbnxn__excl__t-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_785d6d0c2c6073a66ffd258f1b901773_dep.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000078_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000079_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000078_000002.xhtml -> ../html-lib/dir_000079_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1FileNameOptionInfo__inherit__graph.svg -> ../html-full/classgmx_1_1FileNameOptionInfo__coll__graph.svg 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000023_000089.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000023_000090.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/dir_000023_000089.xhtml -> ../html-lib/dir_000023_000090.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderopend.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/folderopend.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/folderopend.svg -> ../html-full/folderopend.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/cmdlinerunner_8h__incl.svg 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml -> ../html-full/classgmx_1_1TrajectoryAnalysisCommandLineRunner-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/classgmx_1_1OptionSectionHandle__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1OptionSectionHandle__coll__graph.svg +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000046_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000046_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000046_000002.xhtml -> ../html-full/dir_000046_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ForceWithVirial.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ForceWithVirial.xhtml -> ../html-full/classgmx_1_1ForceWithVirial.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOptionInfo-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BooleanOptionInfo-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BooleanOptionInfo-members.xhtml -> ../html-full/classgmx_1_1BooleanOptionInfo-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetAtomsUnSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetAtomsUnSupportedFiles-members.xhtml +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__program_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pme__gpu__program_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pme__gpu__program_8h__incl.svg -> ../html-full/pme__gpu__program_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_414.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_683.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_414.svg -> ../html-full/inherit_graph_683.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_186.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_335.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_186.svg -> ../html-full/inherit_graph_335.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000058_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000058_000002.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000058_000002.xhtml -> ../html-full/dir_000058_000002.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/requirements_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/requirements_8h__incl.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/requirements_8h__incl.svg -> ../html-full/requirements_8h__incl.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_10.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> ../../html-full/search/groups_10.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> ../../html-full/search/defines_e.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_11.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_10.js -> ../../html-full/search/pages_11.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> ../../html-full/search/defines_a.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> 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-changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1NumericalSplineTableInput-members.xhtml -> ../html-full/structgmx_1_1NumericalSplineTableInput-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMdpOptionProvider-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1IMdpOptionProvider-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMdpOptionProvider-members.xhtml -> ../html-full/classgmx_1_1IMdpOptionProvider-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000130_000165.xhtml -> 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-> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml -> ../html-full/classgmx_1_1ICommandLineOptionsModuleSettings-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1OpenClTraits_3_01cl__program_01_4__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1OpenClTraits_3_01cl__program_01_4__inherit__graph.svg -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_49.svg -> ../html-full/inherit_graph_113.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineparser_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/cmdlineparser_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/cmdlineparser_8h__incl.svg -> ../html-full/cmdlineparser_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_76.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_173.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_76.svg -> ../html-full/inherit_graph_173.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataParallelOptions-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataParallelOptions-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataParallelOptions-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataParallelOptions-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnsembleTemperature-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1EnsembleTemperature-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1EnsembleTemperature-members.xhtml -> ../html-full/structgmx_1_1EnsembleTemperature-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/open.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/open.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/open.png -> ../html-full/open.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1StringTestBase-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_366.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_594.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_366.svg -> ../html-full/inherit_graph_594.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Device-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1HardwareTopology_1_1Device-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Device-members.xhtml -> ../html-full/structgmx_1_1HardwareTopology_1_1Device-members.xhtml 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/settimestep_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/settimestep_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/settimestep_8h__incl.svg -> ../html-full/settimestep_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000040_000002.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_000040_000002.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_000040_000002.xhtml -> ../html-full/dir_000040_000002.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1ModularSimulatorError__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1ModularSimulatorError__inherit__graph.svg -> ../html-full/classgmx_1_1ModularSimulatorError__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_051edbf3de11cf568168f65483ae264b.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_051edbf3de11cf568168f65483ae264b.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_051edbf3de11cf568168f65483ae264b.xhtml -> ../html-full/dir_051edbf3de11cf568168f65483ae264b.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1InconsistentInputError-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1InconsistentInputError-members.xhtml -> ../html-full/classgmx_1_1InconsistentInputError-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1SimdDIBool.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IntegerOptionInfo__coll__graph.svg -> ../html-full/classgmx_1_1IntegerOptionInfo__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inmemoryserializer_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inmemoryserializer_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inmemoryserializer_8h__incl.svg -> ../html-full/inmemoryserializer_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_421.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_690.svg +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GpuTaskMapping-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1GpuTaskMapping-members.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1GpuTaskMapping-members.xhtml -> ../html-full/structgmx_1_1GpuTaskMapping-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BasicVector.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1BasicVector.xhtml -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1BasicVector.xhtml -> ../html-full/classgmx_1_1BasicVector.xhtml -absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ga2la_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/ga2la_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/ga2la_8h__incl.svg -> ../html-full/ga2la_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg -> ../html-full/dir_c18565c80c0a9a14eccbb55755bf1c7f_dep.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structnbnxn__sci.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structnbnxn__sci.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structnbnxn__sci.xhtml -> ../html-full/structnbnxn__sci.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1FloatOption__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1FloatOption__inherit__graph.svg -> ../html-full/classgmx_1_1FloatOption__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_548.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_1034.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_548.svg -> ../html-full/inherit_graph_1034.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.js -> ../../html-full/search/search.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/close.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/close.svg -> ../../html-full/search/close.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_9.js -> ../../html-full/search/groups_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_2.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_2.js -> ../../html-full/search/groups_2.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_10.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_f.js -> ../../html-full/search/pages_10.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_4.js -> ../../html-full/search/groups_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_f.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_d.js -> ../../html-full/search/related_f.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_15.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_15.js -> ../../html-full/search/enums_15.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_8.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_8.js -> ../../html-full/search/groups_8.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_f.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_f.js -> ../../html-full/search/groups_f.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_7.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_7.js -> ../../html-full/search/groups_7.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_c.js -> ../../html-full/search/groups_c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_a.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_9.js -> ../../html-full/search/defines_a.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_6.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_6.js -> ../../html-full/search/pages_6.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag.svg -> ../../html-full/search/mag.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_4.js -> ../../html-full/search/related_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_e.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_c.js -> ../../html-full/search/defines_e.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1a.js -> all_1c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/namespaces_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/namespaces_2.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/namespaces_1.js -> ../../html-full/search/namespaces_2.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_3.js -> ../../html-full/search/related_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_seld.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_seld.svg -> ../../html-full/search/mag_seld.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_5.js -> ../../html-full/search/groups_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/defines_0.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_0.js -> ../../html-full/search/defines_0.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_e.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_e.js -> ../../html-full/search/groups_e.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_3.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_3.js -> ../../html-full/search/groups_3.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enumvalues_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_12.js -> ../../html-full/search/enumvalues_13.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_b.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_b.js -> ../../html-full/search/groups_b.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_b.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_b.js -> ../../html-full/search/pages_b.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.css +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/search.css -> ../../html-full/search/search.css +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1d.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_1b.js -> all_1d.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_d.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_d.svg -> ../../html-full/search/mag_d.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_1.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_1.js -> ../../html-full/search/pages_1.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_9.js -> ../../html-full/search/pages_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_c.js -> ../../html-full/search/pages_c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_7.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_7.js -> ../../html-full/search/pages_7.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_f.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_f.js -> ../../html-full/search/enums_f.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/typedefs_11.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/typedefs_11.js -> ../../html-full/search/typedefs_11.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_1.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_1.js -> ../../html-full/search/groups_1.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/functions_19.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/functions_19.js -> ../../html-full/search/functions_19.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_8.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_6.js -> ../../html-full/search/related_8.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_13.js -> ../../html-full/search/enums_13.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_a.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_a.js -> ../../html-full/search/groups_a.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_4.js -> ../../html-full/search/pages_4.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_3.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_3.js -> ../../html-full/search/pages_3.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_12.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_11.js -> ../../html-full/search/pages_12.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_5.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_5.js -> ../../html-full/search/pages_5.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_6.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_6.js -> ../../html-full/search/groups_6.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_0.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_0.js -> ../../html-full/search/pages_0.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_0.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_0.js -> ../../html-full/search/groups_0.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_c.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_a.js -> ../../html-full/search/related_c.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_d.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_d.js -> ../../html-full/search/groups_d.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/mag_sel.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_7.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_5.js -> ../../html-full/search/related_7.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_1.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_0.js -> ../../html-full/search/related_1.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/groups_11.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_11.js -> ../../html-full/search/groups_11.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_e.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/pages_d.js -> ../../html-full/search/pages_e.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/related_9.js +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/related_7.js -> ../../html-full/search/related_9.js +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/groups_10.js -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles-members.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1NoTextMatch__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1NumaNode-members.xhtml -> 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-changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4.xhtml -> ../html-full/classgmx_1_1LennardJonesCalculator_3_01calculateEnergies_00_01InteractionModifiers_1_1ForceSwitch_01_4.xhtml -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles__coll__graph.svg -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetPrecisionSupportedFiles__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1SetPrecisionSupportedFiles__coll__graph.svg -absolute: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CompositeHelpTopic__coll__graph.svg -> ../html-full/classgmx_1_1CompositeHelpTopic__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/orires_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/orires_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/orires_8h__incl.svg -> ../html-full/orires_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_223.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_391.svg +changed: 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1IMdpOptionProvider-members.xhtml -> ../html-full/classgmx_1_1IMdpOptionProvider-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerBuilder-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1LoggerBuilder-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1LoggerBuilder-members.xhtml -> ../html-full/classgmx_1_1LoggerBuilder-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1HardwareTopology_1_1Machine-members.xhtml -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_7.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_6.js -> ../../html-lib/search/defines_7.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/search.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/search.js -> ../../html-full/search/search.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/typedefs_11.js -> 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-changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/mag_sel.svg -> ../../html-full/search/mag_sel.svg -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/defines_d.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_9.js -> ../../html-lib/search/defines_d.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_14.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_14.js -> ../../html-lib/search/enumvalues_14.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_c.js -> ../../html-lib/search/enums_c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/all_1c.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/functions_19.js -> ../../html-lib/search/all_1c.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enumvalues_13.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enumvalues_13.js -> ../../html-lib/search/enumvalues_13.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/search/enums_9.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_9.js -> ../../html-lib/search/enums_9.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/enums_13.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/enums_13.js -> ../../html-full/search/enums_13.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/search/pages_4.js -changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/pages_3.js -> ../../html-full/search/pages_4.js -absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-user/search/defines_4.js -> 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/build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1NoOptionalOutput__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1NoOptionalOutput__coll__graph.svg -> ../html-full/classgmx_1_1test_1_1NoOptionalOutput__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdFloatTag.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structgmx_1_1SimdFloatTag.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structgmx_1_1SimdFloatTag.xhtml -> ../html-full/structgmx_1_1SimdFloatTag.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_496.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_916.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_496.svg -> ../html-full/inherit_graph_916.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPreprocessingAtomTypes-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classPreprocessingAtomTypes-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classPreprocessingAtomTypes-members.xhtml -> ../html-full/classPreprocessingAtomTypes-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPairsearchWork-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPairsearchWork-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPairsearchWork-members.xhtml -> ../html-full/structPairsearchWork-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Constraints-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Constraints-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Constraints-members.xhtml -> ../html-full/classgmx_1_1Constraints-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_99.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_223.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_99.svg -> ../html-full/inherit_graph_223.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__symbuf-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structt__symbuf-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structt__symbuf-members.xhtml -> ../html-full/structt__symbuf-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/pull_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/pull_8h__incl.svg -> ../html-full/pull_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CubicSplineTable-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1CubicSplineTable-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1CubicSplineTable-members.xhtml -> ../html-full/classgmx_1_1CubicSplineTable-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_fd.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/nav_fd.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/nav_fd.png -> ../html-full/nav_fd.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior__coll__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1TimeUnitBehavior__coll__graph.svg -> ../html-full/classgmx_1_1TimeUnitBehavior__coll__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h__incl.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/filenameoption_8h__incl.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/filenameoption_8h__incl.svg -> ../html-full/filenameoption_8h__incl.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_j.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/namespacemembers_func_j.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/namespacemembers_func_j.xhtml -> ../html-full/namespacemembers_func_j.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_40_dark.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_49_dark.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_40_dark.png -> ../html-full/form_49_dark.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_419.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_688.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_419.svg -> ../html-full/inherit_graph_688.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_155.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_303.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_155.svg -> ../html-full/inherit_graph_303.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_41.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/form_50.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/form_41.png -> ../html-full/form_50.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractPlotModule-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AbstractPlotModule-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AbstractPlotModule-members.xhtml -> ../html-full/classgmx_1_1AbstractPlotModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1Simd4FBool-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1Simd4FBool-members.xhtml -> ../html-full/classgmx_1_1Simd4FBool-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9223769e7949ef0e535eb89ee496ca73.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/dir_9223769e7949ef0e535eb89ee496ca73.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/dir_9223769e7949ef0e535eb89ee496ca73.xhtml -> ../html-full/dir_9223769e7949ef0e535eb89ee496ca73.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotModule-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1AnalysisDataPlotModule-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1AnalysisDataPlotModule-members.xhtml -> ../html-full/classgmx_1_1AnalysisDataPlotModule-members.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_153.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_301.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_153.svg -> ../html-full/inherit_graph_301.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_294.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_494.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_294.svg -> ../html-full/inherit_graph_494.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_146.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_294.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_146.svg -> ../html-full/inherit_graph_294.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_523.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/inherit_graph_976.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/inherit_graph_523.svg -> ../html-full/inherit_graph_976.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sync_off.png -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/sync_off.png +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/sync_off.png -> ../html-full/sync_off.png +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/structPreprocessResidue.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/structPreprocessResidue.xhtml -> ../html-full/structPreprocessResidue.xhtml +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg -> ../html-full/classgmx_1_1test_1_1AnyOutputSupportedFiles__inherit__graph.svg +absolute: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocityUnSupportedFiles-members.xhtml -> /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-full/classgmx_1_1test_1_1SetVelocityUnSupportedFiles-members.xhtml +changed: /build/reproducible-path/gromacs-2024.4/debian/gromacs-data/usr/share/doc/gromacs/html/doxygen/html-lib/classgmx_1_1test_1_1SetVelocityUnSupportedFiles-members.xhtml -> ../html-full/classgmx_1_1test_1_1SetVelocityUnSupportedFiles-members.xhtml dh_bash-completion -i dh_lintian -i dh_link -i @@ -381724,14 +380467,14 @@ dpkg-gencontrol: warning: Depends field of package libnblib-gmx-dev: substitution variable ${shlibs:Depends} used, but is not defined dh_md5sums -a dh_builddeb -a -dpkg-deb: building package 'libgromacs9' in '../libgromacs9_2024.4-1_amd64.deb'. -dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.4-1_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.4-1_amd64.deb'. -dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.4-1_amd64.deb'. dpkg-deb: building package 'gromacs' in '../gromacs_2024.4-1_amd64.deb'. -dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.4-1_amd64.deb'. +dpkg-deb: building package 'gromacs-dbgsym' in '../gromacs-dbgsym_2024.4-1_amd64.deb'. dpkg-deb: building package 'libgromacs9-dbgsym' in '../libgromacs9-dbgsym_2024.4-1_amd64.deb'. +dpkg-deb: building package 'libgromacs9' in '../libgromacs9_2024.4-1_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx0-dbgsym' in '../libnblib-gmx0-dbgsym_2024.4-1_amd64.deb'. dpkg-deb: building package 'libnblib-gmx-dev' in '../libnblib-gmx-dev_2024.4-1_amd64.deb'. +dpkg-deb: building package 'libgromacs-dev' in '../libgromacs-dev_2024.4-1_amd64.deb'. +dpkg-deb: building package 'libnblib-gmx0' in '../libnblib-gmx0_2024.4-1_amd64.deb'. dpkg-genbuildinfo --build=binary -O../gromacs_2024.4-1_amd64.buildinfo dpkg-genchanges --build=binary -O../gromacs_2024.4-1_amd64.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -381739,12 +380482,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/303137/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/303137/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/3488330 and its subdirectories -I: Current time: Fri Dec 6 07:39:47 -12 2024 -I: pbuilder-time-stamp: 1733513987 +I: removing directory /srv/workspace/pbuilder/303137 and its subdirectories +I: Current time: Fri Jan 9 10:49:55 +14 2026 +I: pbuilder-time-stamp: 1767905395